GENERAL INFO

Title: 000219693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NOS
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: -874.448941740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4225 1.8725 0.0031 6.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1544 -78.9572 -78.9887 -6.9961 -0.0169 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -874.448950058 Eh
Zero-point correction 0.134819 Eh
Thermal correction to Energy 0.146105 Eh
Thermal correction to Enthalpy 0.147049 Eh
Thermal correction to Gibbs Free Energy 0.095759 Eh
Sum of electronic and zero-point Energies -874.314131 Eh
Sum of electronic and thermal Energies -874.302845 Eh
Sum of electronic and thermal Enthalpies -874.301901 Eh
Sum of electronic and thermal Free Energies -874.353191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5223 1.4877 0.0023 6.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5495 -79.5666 -78.9889 -8.6061 0.0109 0.0045

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