GENERAL INFO

Title: 000015402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 S 2
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: -1047.46749650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9620 0.0092 -0.2996 3.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3913 -61.1477 -67.7937 -0.0048 1.9420 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -1047.46749637 Eh
Zero-point correction 0.156136 Eh
Thermal correction to Energy 0.166007 Eh
Thermal correction to Enthalpy 0.166951 Eh
Thermal correction to Gibbs Free Energy 0.119823 Eh
Sum of electronic and zero-point Energies -1047.311360 Eh
Sum of electronic and thermal Energies -1047.301489 Eh
Sum of electronic and thermal Enthalpies -1047.300545 Eh
Sum of electronic and thermal Free Energies -1047.347673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9612 0.0030 -0.3103 3.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8301 -61.1476 -67.8145 -0.0095 1.8738 0.0045

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