GENERAL INFO

Title: 000076252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47412
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: -875.681156596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1135 -0.9352 0.0003 0.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1659 -71.6910 -80.7101 -4.1087 -0.0023 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -875.681161187 Eh
Zero-point correction 0.158675 Eh
Thermal correction to Energy 0.169813 Eh
Thermal correction to Enthalpy 0.170757 Eh
Thermal correction to Gibbs Free Energy 0.121531 Eh
Sum of electronic and zero-point Energies -875.522486 Eh
Sum of electronic and thermal Energies -875.511348 Eh
Sum of electronic and thermal Enthalpies -875.510404 Eh
Sum of electronic and thermal Free Energies -875.559630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -0.9414 0.0003 0.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5332 -72.2409 -80.7106 -3.6974 -0.0022 -0.0008

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