GENERAL INFO

Title: 000143763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77697
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: -671.497336068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2327 2.6040 0.0026 2.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0840 -59.9783 -57.9157 2.4127 0.0012 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -671.497349667 Eh
Zero-point correction 0.167589 Eh
Thermal correction to Energy 0.178425 Eh
Thermal correction to Enthalpy 0.179369 Eh
Thermal correction to Gibbs Free Energy 0.132049 Eh
Sum of electronic and zero-point Energies -671.329761 Eh
Sum of electronic and thermal Energies -671.318925 Eh
Sum of electronic and thermal Enthalpies -671.317981 Eh
Sum of electronic and thermal Free Energies -671.365300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4482 -2.5754 0.0001 2.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4385 -58.5724 -57.9158 -2.6656 -0.0001 -0.0001

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