GENERAL INFO

Title: 000070153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -866.578827060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5554 0.1480 0.8786 1.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1413 -90.8579 -86.7455 -3.9815 -0.9564 1.2551

JOB |

Energies

Energy Value Units
SCF Done: -866.578809353 Eh
Zero-point correction 0.288253 Eh
Thermal correction to Energy 0.303791 Eh
Thermal correction to Enthalpy 0.304735 Eh
Thermal correction to Gibbs Free Energy 0.242656 Eh
Sum of electronic and zero-point Energies -866.290556 Eh
Sum of electronic and thermal Energies -866.275018 Eh
Sum of electronic and thermal Enthalpies -866.274074 Eh
Sum of electronic and thermal Free Energies -866.336153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5704 0.8547 0.2151 1.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1059 -86.6656 -90.7153 0.5618 4.0007 1.6309

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