GENERAL INFO

Title: 000079086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -687.564116033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8821 -0.5880 0.8959 4.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8943 -57.2127 -57.0986 -2.0543 3.0207 0.1348

JOB |

Energies

Energy Value Units
SCF Done: -687.564170712 Eh
Zero-point correction 0.158961 Eh
Thermal correction to Energy 0.169365 Eh
Thermal correction to Enthalpy 0.170309 Eh
Thermal correction to Gibbs Free Energy 0.120697 Eh
Sum of electronic and zero-point Energies -687.405210 Eh
Sum of electronic and thermal Energies -687.394806 Eh
Sum of electronic and thermal Enthalpies -687.393862 Eh
Sum of electronic and thermal Free Energies -687.443474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9867 0.0076 -0.3426 4.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3975 -57.0681 -56.4703 0.0189 -0.7249 0.0054

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