GENERAL INFO

Title: 000011613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -648.313913096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5108 2.7107 0.9274 4.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7827 -50.1198 -50.4080 -3.9519 -1.2654 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -648.313926098 Eh
Zero-point correction 0.131258 Eh
Thermal correction to Energy 0.140222 Eh
Thermal correction to Enthalpy 0.141167 Eh
Thermal correction to Gibbs Free Energy 0.095081 Eh
Sum of electronic and zero-point Energies -648.182669 Eh
Sum of electronic and thermal Energies -648.173704 Eh
Sum of electronic and thermal Enthalpies -648.172760 Eh
Sum of electronic and thermal Free Energies -648.218845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0754 1.9761 0.1431 4.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9786 -47.9083 -50.3747 -0.3889 0.1424 0.1606

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