GENERAL INFO

Title: 000066038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 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: -724.431931292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3641 -0.6172 1.9512 3.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8721 -55.9673 -65.5006 -0.5532 3.0162 2.9629

JOB |

Energies

Energy Value Units
SCF Done: -724.431920817 Eh
Zero-point correction 0.142982 Eh
Thermal correction to Energy 0.152588 Eh
Thermal correction to Enthalpy 0.153532 Eh
Thermal correction to Gibbs Free Energy 0.107534 Eh
Sum of electronic and zero-point Energies -724.288938 Eh
Sum of electronic and thermal Energies -724.279333 Eh
Sum of electronic and thermal Enthalpies -724.278389 Eh
Sum of electronic and thermal Free Energies -724.324387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4323 -0.0090 1.9301 3.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7691 -55.1291 -65.9679 -0.0175 2.8844 0.0165

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