GENERAL INFO

Title: 000227826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1311.92954132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6090 3.4210 2.0056 8.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4375 -135.3869 -128.0589 12.9465 -30.1985 2.8013

JOB |

Energies

Energy Value Units
SCF Done: -1311.92952474 Eh
Zero-point correction 0.261534 Eh
Thermal correction to Energy 0.280483 Eh
Thermal correction to Enthalpy 0.281427 Eh
Thermal correction to Gibbs Free Energy 0.210891 Eh
Sum of electronic and zero-point Energies -1311.667991 Eh
Sum of electronic and thermal Energies -1311.649042 Eh
Sum of electronic and thermal Enthalpies -1311.648098 Eh
Sum of electronic and thermal Free Energies -1311.718634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3277 -2.4495 3.7318 8.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7389 -139.0040 -125.0865 26.6279 19.9666 1.9173

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