GENERAL INFO

Title: cloransulam-methyl_CONF68_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430754
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: -2187.91531363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0958 6.2781 1.9263 8.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9358 -179.3461 -176.1342 -22.7990 4.7600 1.5037

JOB |

Energies

Energy Value Units
SCF Done: -2187.91531363 Eh
Zero-point correction 0.287005 Eh
Thermal correction to Energy 0.312339 Eh
Thermal correction to Enthalpy 0.313283 Eh
Thermal correction to Gibbs Free Energy 0.229492 Eh
Sum of electronic and zero-point Energies -2187.628308 Eh
Sum of electronic and thermal Energies -2187.602975 Eh
Sum of electronic and thermal Enthalpies -2187.602031 Eh
Sum of electronic and thermal Free Energies -2187.685821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0958 6.2781 1.9263 8.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9358 -179.3461 -176.1342 -22.7990 4.7600 1.5037

JOB |

Energies

Energy Value Units
SCF Done: -2187.91531363 Eh

Energy Value Units
HF -2187.9153136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0958 6.2781 1.9263 8.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9358 -179.3461 -176.1342 -22.7990 4.7600 1.5037

JOB |

Energies

Energy Value Units
SCF Done: -2187.91531363 Eh

Energy Value Units
HF -2187.9153136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0958 6.2781 1.9263 8.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9358 -179.3461 -176.1342 -22.7990 4.7600 1.5037

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2188.07037612 Eh

Energy Value Units
HF -2188.0703761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0108 6.0501 1.9028 8.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4934 -177.6788 -174.9930 -22.1179 4.6051 1.1402

Report data Creative Commons License
This HTML file Creative Commons License