GENERAL INFO

Title: 000221613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NOS
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: -875.650084761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5826 -1.8247 -1.5353 5.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7326 -70.8082 -83.2805 -8.7751 10.0980 -1.0894

JOB |

Energies

Energy Value Units
SCF Done: -875.650033369 Eh
Zero-point correction 0.155527 Eh
Thermal correction to Energy 0.168209 Eh
Thermal correction to Enthalpy 0.169153 Eh
Thermal correction to Gibbs Free Energy 0.115790 Eh
Sum of electronic and zero-point Energies -875.494506 Eh
Sum of electronic and thermal Energies -875.481824 Eh
Sum of electronic and thermal Enthalpies -875.480880 Eh
Sum of electronic and thermal Free Energies -875.534244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4555 1.6023 -2.0666 5.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9640 -70.6311 -84.6992 -10.1063 -8.8898 -1.2199

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