GENERAL INFO

Title: 000275709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14S
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: -786.895143612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1206 -0.1645 1.9856 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7597 -70.8361 -78.6109 1.6800 -0.1134 3.6458

JOB |

Energies

Energy Value Units
SCF Done: -786.895066660 Eh
Zero-point correction 0.210180 Eh
Thermal correction to Energy 0.222322 Eh
Thermal correction to Enthalpy 0.223266 Eh
Thermal correction to Gibbs Free Energy 0.169509 Eh
Sum of electronic and zero-point Energies -786.684887 Eh
Sum of electronic and thermal Energies -786.672745 Eh
Sum of electronic and thermal Enthalpies -786.671801 Eh
Sum of electronic and thermal Free Energies -786.725557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1608 0.3859 1.9516 1.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8445 -71.5295 -77.4369 1.8682 0.2978 -4.3453

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