GENERAL INFO

Title: 000237073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144776
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: -874.516305077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1755 4.4554 0.0276 4.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7578 -67.5400 -81.9001 -16.4535 -0.1021 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -874.516307514 Eh
Zero-point correction 0.138159 Eh
Thermal correction to Energy 0.148281 Eh
Thermal correction to Enthalpy 0.149226 Eh
Thermal correction to Gibbs Free Energy 0.100914 Eh
Sum of electronic and zero-point Energies -874.378148 Eh
Sum of electronic and thermal Energies -874.368026 Eh
Sum of electronic and thermal Enthalpies -874.367082 Eh
Sum of electronic and thermal Free Energies -874.415394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1453 4.4701 0.0281 4.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9223 -66.6799 -81.9000 -15.5756 -0.1017 0.0034

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