GENERAL INFO

Title: metosulam_CONF96_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431157
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13Cl2N5O4S
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: -2434.87475812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3140 5.4839 2.7911 8.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0393 -166.3791 -173.8635 0.5701 -11.3735 -8.2508

JOB |

Energies

Energy Value Units
SCF Done: -2434.87475812 Eh
Zero-point correction 0.274200 Eh
Thermal correction to Energy 0.298687 Eh
Thermal correction to Enthalpy 0.299631 Eh
Thermal correction to Gibbs Free Energy 0.217204 Eh
Sum of electronic and zero-point Energies -2434.600558 Eh
Sum of electronic and thermal Energies -2434.576071 Eh
Sum of electronic and thermal Enthalpies -2434.575127 Eh
Sum of electronic and thermal Free Energies -2434.657554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3140 5.4839 2.7911 8.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0393 -166.3791 -173.8635 0.5701 -11.3735 -8.2508

JOB |

Energies

Energy Value Units
SCF Done: -2434.87475812 Eh

Energy Value Units
HF -2434.8747581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3140 5.4839 2.7911 8.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0393 -166.3791 -173.8635 0.5701 -11.3735 -8.2508

JOB |

Energies

Energy Value Units
SCF Done: -2434.87475812 Eh

Energy Value Units
HF -2434.8747581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3140 5.4839 2.7911 8.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0393 -166.3791 -173.8635 0.5701 -11.3735 -8.2508

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2435.02152714 Eh

Energy Value Units
HF -2435.0215271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1925 5.3411 2.6461 7.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4590 -165.5571 -172.5662 0.7553 -10.8925 -8.0968

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