GENERAL INFO

Title: 000143358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -671.461887998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5238 -1.8470 -0.5283 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6835 -58.3525 -58.6084 -2.6874 -1.6302 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -671.461890514 Eh
Zero-point correction 0.167380 Eh
Thermal correction to Energy 0.178034 Eh
Thermal correction to Enthalpy 0.178978 Eh
Thermal correction to Gibbs Free Energy 0.129862 Eh
Sum of electronic and zero-point Energies -671.294511 Eh
Sum of electronic and thermal Energies -671.283857 Eh
Sum of electronic and thermal Enthalpies -671.282913 Eh
Sum of electronic and thermal Free Energies -671.332028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5191 1.8557 0.5015 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7652 -58.1402 -58.5859 2.7958 1.6682 0.1232

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