GENERAL INFO

Title: 000099730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -788.109099454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1203 -0.0524 0.8675 2.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4421 -75.5142 -72.7915 -0.2365 3.8111 -0.1680

JOB |

Energies

Energy Value Units
SCF Done: -788.109071526 Eh
Zero-point correction 0.236539 Eh
Thermal correction to Energy 0.245763 Eh
Thermal correction to Enthalpy 0.246707 Eh
Thermal correction to Gibbs Free Energy 0.203101 Eh
Sum of electronic and zero-point Energies -787.872533 Eh
Sum of electronic and thermal Energies -787.863309 Eh
Sum of electronic and thermal Enthalpies -787.862365 Eh
Sum of electronic and thermal Free Energies -787.905970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1175 -0.8755 0.0151 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1743 -72.8138 -75.5242 3.5995 -0.0682 -0.0474

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