GENERAL INFO

Title: 000142231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76548
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: -632.232433173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.4715 0.0000 1.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6196 -49.1542 -55.3914 -0.0024 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -632.232433173 Eh
Zero-point correction 0.138729 Eh
Thermal correction to Energy 0.146855 Eh
Thermal correction to Enthalpy 0.147799 Eh
Thermal correction to Gibbs Free Energy 0.105840 Eh
Sum of electronic and zero-point Energies -632.093704 Eh
Sum of electronic and thermal Energies -632.085579 Eh
Sum of electronic and thermal Enthalpies -632.084634 Eh
Sum of electronic and thermal Free Energies -632.126593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -1.4715 0.0000 1.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6196 -48.8791 -55.3914 -0.0004 0.0000 0.0001

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