GENERAL INFO

Title: 000052283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 1 S 2
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: -1520.44213220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6598 -4.2220 3.5471 5.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2161 -123.8191 -123.6460 7.9721 3.5317 -2.8742

JOB |

Energies

Energy Value Units
SCF Done: -1520.44201966 Eh
Zero-point correction 0.230295 Eh
Thermal correction to Energy 0.245967 Eh
Thermal correction to Enthalpy 0.246912 Eh
Thermal correction to Gibbs Free Energy 0.186228 Eh
Sum of electronic and zero-point Energies -1520.211725 Eh
Sum of electronic and thermal Energies -1520.196052 Eh
Sum of electronic and thermal Enthalpies -1520.195108 Eh
Sum of electronic and thermal Free Energies -1520.255791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 5.0691 2.2436 5.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1355 -117.9442 -124.4350 3.5858 -6.6591 2.9322

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