GENERAL INFO

Title: 000237769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NOS
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: -876.905414297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3520 -2.9343 0.7388 3.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8794 -72.8245 -81.4562 -10.2097 -4.5104 -3.8969

JOB |

Energies

Energy Value Units
SCF Done: -876.905396608 Eh
Zero-point correction 0.180309 Eh
Thermal correction to Energy 0.192201 Eh
Thermal correction to Enthalpy 0.193145 Eh
Thermal correction to Gibbs Free Energy 0.141018 Eh
Sum of electronic and zero-point Energies -876.725087 Eh
Sum of electronic and thermal Energies -876.713196 Eh
Sum of electronic and thermal Enthalpies -876.712251 Eh
Sum of electronic and thermal Free Energies -876.764379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5608 -2.8024 0.8328 3.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7079 -73.0101 -81.1257 -10.6125 -4.5544 -3.4772

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