GENERAL INFO

Title: 000142703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -632.198672409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8877 1.2972 0.4528 2.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9989 -51.5812 -52.4635 2.8557 1.7531 0.4681

JOB |

Energies

Energy Value Units
SCF Done: -632.198681085 Eh
Zero-point correction 0.139368 Eh
Thermal correction to Energy 0.149002 Eh
Thermal correction to Enthalpy 0.149946 Eh
Thermal correction to Gibbs Free Energy 0.103651 Eh
Sum of electronic and zero-point Energies -632.059313 Eh
Sum of electronic and thermal Energies -632.049679 Eh
Sum of electronic and thermal Enthalpies -632.048735 Eh
Sum of electronic and thermal Free Energies -632.095030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9309 1.2572 0.3771 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4082 -51.1650 -52.3813 2.8796 1.7339 0.6389

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