GENERAL INFO

Title: 000110909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -789.251964739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9881 -0.5630 0.4333 2.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6527 -76.2516 -74.7550 1.1102 -2.0298 -1.2442

JOB |

Energies

Energy Value Units
SCF Done: -789.251974243 Eh
Zero-point correction 0.254734 Eh
Thermal correction to Energy 0.266659 Eh
Thermal correction to Enthalpy 0.267603 Eh
Thermal correction to Gibbs Free Energy 0.217665 Eh
Sum of electronic and zero-point Energies -788.997240 Eh
Sum of electronic and thermal Energies -788.985315 Eh
Sum of electronic and thermal Enthalpies -788.984371 Eh
Sum of electronic and thermal Free Energies -789.034309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9665 -0.6543 0.4032 2.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1475 -76.2820 -74.9226 1.5116 -1.9571 -1.1969

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