GENERAL INFO

Title: 000144394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -672.702728167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9414 -0.3565 1.6731 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3491 -57.8189 -62.2419 1.0246 0.7753 1.0219

JOB |

Energies

Energy Value Units
SCF Done: -672.702765736 Eh
Zero-point correction 0.191005 Eh
Thermal correction to Energy 0.202135 Eh
Thermal correction to Enthalpy 0.203079 Eh
Thermal correction to Gibbs Free Energy 0.153249 Eh
Sum of electronic and zero-point Energies -672.511761 Eh
Sum of electronic and thermal Energies -672.500631 Eh
Sum of electronic and thermal Enthalpies -672.499687 Eh
Sum of electronic and thermal Free Energies -672.549517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9232 0.3875 -1.6764 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5450 -57.6300 -62.0333 -1.2488 -0.7022 0.9277

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