GENERAL INFO

Title: 000027981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -910.363166702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6170 0.9605 -0.2301 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4270 -74.9701 -77.5634 17.0646 -4.4558 -1.6099

JOB |

Energies

Energy Value Units
SCF Done: -910.363131723 Eh
Zero-point correction 0.111219 Eh
Thermal correction to Energy 0.122179 Eh
Thermal correction to Enthalpy 0.123124 Eh
Thermal correction to Gibbs Free Energy 0.072723 Eh
Sum of electronic and zero-point Energies -910.251912 Eh
Sum of electronic and thermal Energies -910.240952 Eh
Sum of electronic and thermal Enthalpies -910.240008 Eh
Sum of electronic and thermal Free Energies -910.290409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6406 -0.9486 -0.0148 1.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6707 -73.5498 -78.2026 17.1933 0.0281 -0.0392

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