GENERAL INFO

Title: 000182063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -875.671442632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0537 1.6195 1.3780 4.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4471 -73.6445 -80.1705 -12.7828 6.3890 3.3082

JOB |

Energies

Energy Value Units
SCF Done: -875.671430692 Eh
Zero-point correction 0.159190 Eh
Thermal correction to Energy 0.170130 Eh
Thermal correction to Enthalpy 0.171074 Eh
Thermal correction to Gibbs Free Energy 0.119827 Eh
Sum of electronic and zero-point Energies -875.512241 Eh
Sum of electronic and thermal Energies -875.501301 Eh
Sum of electronic and thermal Enthalpies -875.500357 Eh
Sum of electronic and thermal Free Energies -875.551604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0686 -0.8733 -1.9078 4.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1298 -75.7746 -76.8679 13.8060 -1.6309 4.5547

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