GENERAL INFO

Title: 000018444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 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: -929.800166704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3473 1.9801 -0.2320 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2621 -73.8527 -85.4337 -19.4178 2.4734 -1.3260

JOB |

Energies

Energy Value Units
SCF Done: -929.800155129 Eh
Zero-point correction 0.152919 Eh
Thermal correction to Energy 0.164605 Eh
Thermal correction to Enthalpy 0.165550 Eh
Thermal correction to Gibbs Free Energy 0.112847 Eh
Sum of electronic and zero-point Energies -929.647236 Eh
Sum of electronic and thermal Energies -929.635550 Eh
Sum of electronic and thermal Enthalpies -929.634606 Eh
Sum of electronic and thermal Free Energies -929.687309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1401 -2.2144 -0.0132 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1623 -70.8251 -85.5823 -16.9370 -0.0281 0.0226

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