GENERAL INFO

Title: 000011608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -713.180416440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -1.9562 0.0050 1.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0919 -70.3556 -66.1527 -0.0017 1.7414 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -713.180404262 Eh
Zero-point correction 0.241674 Eh
Thermal correction to Energy 0.254582 Eh
Thermal correction to Enthalpy 0.255526 Eh
Thermal correction to Gibbs Free Energy 0.202136 Eh
Sum of electronic and zero-point Energies -712.938731 Eh
Sum of electronic and thermal Energies -712.925822 Eh
Sum of electronic and thermal Enthalpies -712.924878 Eh
Sum of electronic and thermal Free Energies -712.978268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.9560 0.0000 1.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1793 -70.0683 -66.0655 -0.0008 -1.7900 -0.0003

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