GENERAL INFO

Title: chlorsulfuron_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431511
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12ClN5O4S
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: -1897.90374305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 -2.9536 2.9881 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5771 -147.1903 -152.1664 -5.7939 14.6734 -3.4149

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374305 Eh
Zero-point correction 0.250164 Eh
Thermal correction to Energy 0.270699 Eh
Thermal correction to Enthalpy 0.271643 Eh
Thermal correction to Gibbs Free Energy 0.198865 Eh
Sum of electronic and zero-point Energies -1897.653579 Eh
Sum of electronic and thermal Energies -1897.633044 Eh
Sum of electronic and thermal Enthalpies -1897.632100 Eh
Sum of electronic and thermal Free Energies -1897.704878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 -2.9536 2.9881 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5771 -147.1903 -152.1664 -5.7939 14.6734 -3.4149

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374305 Eh

Energy Value Units
HF -1897.9037431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 -2.9536 2.9881 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5771 -147.1903 -152.1664 -5.7939 14.6734 -3.4149

JOB |

Energies

Energy Value Units
SCF Done: -1897.90374305 Eh

Energy Value Units
HF -1897.9037431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 -2.9536 2.9881 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5771 -147.1903 -152.1664 -5.7939 14.6734 -3.4149

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1898.03750476 Eh

Energy Value Units
HF -1898.0375048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4592 -2.7493 2.9092 4.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8400 -146.1078 -151.0716 -5.7026 14.0694 -3.1395

Report data Creative Commons License
This HTML file Creative Commons License