GENERAL INFO

Title: cloransulam-methyl_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430757
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13ClFN5O5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2187.91857689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4153 0.9641 5.2531 7.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3208 -171.0558 -178.2620 -21.5286 -9.4778 -7.5504

JOB |

Energies

Energy Value Units
SCF Done: -2187.91857689 Eh
Zero-point correction 0.287500 Eh
Thermal correction to Energy 0.312607 Eh
Thermal correction to Enthalpy 0.313551 Eh
Thermal correction to Gibbs Free Energy 0.231033 Eh
Sum of electronic and zero-point Energies -2187.631076 Eh
Sum of electronic and thermal Energies -2187.605970 Eh
Sum of electronic and thermal Enthalpies -2187.605025 Eh
Sum of electronic and thermal Free Energies -2187.687544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4153 0.9641 5.2531 7.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3208 -171.0558 -178.2620 -21.5286 -9.4778 -7.5504

JOB |

Energies

Energy Value Units
SCF Done: -2187.91857689 Eh

Energy Value Units
HF -2187.9185769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4153 0.9641 5.2531 7.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3208 -171.0558 -178.2620 -21.5286 -9.4778 -7.5504

JOB |

Energies

Energy Value Units
SCF Done: -2187.91857689 Eh

Energy Value Units
HF -2187.9185769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4153 0.9641 5.2531 7.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3208 -171.0558 -178.2620 -21.5286 -9.4778 -7.5504

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2188.07241380 Eh

Energy Value Units
HF -2188.0724138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2590 0.7938 5.1272 7.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3395 -169.6459 -177.2298 -20.6383 -9.2280 -7.4686

Report data Creative Commons License
This HTML file Creative Commons License