GENERAL INFO

Title: 000151997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 2 S 1
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: -1063.74927589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6724 1.4055 0.0012 6.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6226 -90.2677 -102.6104 -0.6848 -0.0063 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1063.74927114 Eh
Zero-point correction 0.159790 Eh
Thermal correction to Energy 0.171809 Eh
Thermal correction to Enthalpy 0.172753 Eh
Thermal correction to Gibbs Free Energy 0.120856 Eh
Sum of electronic and zero-point Energies -1063.589481 Eh
Sum of electronic and thermal Energies -1063.577462 Eh
Sum of electronic and thermal Enthalpies -1063.576518 Eh
Sum of electronic and thermal Free Energies -1063.628415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6387 1.5570 0.0012 6.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5091 -89.8282 -102.6103 -0.1566 -0.0060 -0.0010

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