GENERAL INFO

Title: 000029506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1087.08274695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5769 0.0015 0.6647 7.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4288 -59.4926 -64.3715 -0.0006 -0.3514 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1087.08277700 Eh
Zero-point correction 0.198269 Eh
Thermal correction to Energy 0.208624 Eh
Thermal correction to Enthalpy 0.209569 Eh
Thermal correction to Gibbs Free Energy 0.162508 Eh
Sum of electronic and zero-point Energies -1086.884508 Eh
Sum of electronic and thermal Energies -1086.874153 Eh
Sum of electronic and thermal Enthalpies -1086.873208 Eh
Sum of electronic and thermal Free Energies -1086.920269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6739 0.0012 0.2297 9.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1322 -59.4926 -64.2183 0.0009 -0.5306 -0.0022

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