GENERAL INFO

Title: 000141960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -836.418505742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8713 -3.1450 -0.0021 4.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5807 -73.5194 -74.5633 6.9654 0.0041 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -836.418488677 Eh
Zero-point correction 0.130683 Eh
Thermal correction to Energy 0.139473 Eh
Thermal correction to Enthalpy 0.140417 Eh
Thermal correction to Gibbs Free Energy 0.096669 Eh
Sum of electronic and zero-point Energies -836.287806 Eh
Sum of electronic and thermal Energies -836.279016 Eh
Sum of electronic and thermal Enthalpies -836.278072 Eh
Sum of electronic and thermal Free Energies -836.321819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6010 -3.4518 0.0012 4.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3766 -75.7764 -74.5627 -5.8113 0.0024 0.0065

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