GENERAL INFO

Title: 000068960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42933
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: -648.315854017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2566 1.7199 0.6399 4.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9845 -50.4600 -50.3760 2.6559 1.4502 -0.0436

JOB |

Energies

Energy Value Units
SCF Done: -648.315878034 Eh
Zero-point correction 0.130681 Eh
Thermal correction to Energy 0.139728 Eh
Thermal correction to Enthalpy 0.140672 Eh
Thermal correction to Gibbs Free Energy 0.094890 Eh
Sum of electronic and zero-point Energies -648.185197 Eh
Sum of electronic and thermal Energies -648.176150 Eh
Sum of electronic and thermal Enthalpies -648.175206 Eh
Sum of electronic and thermal Free Energies -648.220988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5622 -0.7777 0.2611 4.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6140 -49.6134 -50.1848 -0.3837 -0.2914 -0.3626

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