GENERAL INFO

Title: 000083327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -786.893336045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 0.9595 1.5512 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5432 -70.4807 -79.1110 -0.9300 1.5547 -2.3881

JOB |

Energies

Energy Value Units
SCF Done: -786.893321550 Eh
Zero-point correction 0.210113 Eh
Thermal correction to Energy 0.222284 Eh
Thermal correction to Enthalpy 0.223229 Eh
Thermal correction to Gibbs Free Energy 0.169170 Eh
Sum of electronic and zero-point Energies -786.683209 Eh
Sum of electronic and thermal Energies -786.671037 Eh
Sum of electronic and thermal Enthalpies -786.670093 Eh
Sum of electronic and thermal Free Energies -786.724152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 1.3127 1.2663 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4738 -71.9254 -77.4113 -0.1505 1.9483 -3.9773

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