GENERAL INFO

Title: 000013625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 1 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: -797.216756502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1331 1.8970 0.0003 4.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8574 -54.8597 -68.5629 -2.6393 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -797.216747746 Eh
Zero-point correction 0.105268 Eh
Thermal correction to Energy 0.112895 Eh
Thermal correction to Enthalpy 0.113839 Eh
Thermal correction to Gibbs Free Energy 0.072700 Eh
Sum of electronic and zero-point Energies -797.111479 Eh
Sum of electronic and thermal Energies -797.103853 Eh
Sum of electronic and thermal Enthalpies -797.102909 Eh
Sum of electronic and thermal Free Energies -797.144048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2448 1.6314 0.0003 4.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4877 -54.1524 -68.5632 -0.5184 -0.0011 0.0001

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