GENERAL INFO

Title: 000021993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 S 2
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: -1262.18716551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1385 0.0888 0.1758 1.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8801 -93.8051 -105.3810 5.0594 0.4914 5.2581

JOB |

Energies

Energy Value Units
SCF Done: -1262.18710576 Eh
Zero-point correction 0.247019 Eh
Thermal correction to Energy 0.261656 Eh
Thermal correction to Enthalpy 0.262601 Eh
Thermal correction to Gibbs Free Energy 0.203830 Eh
Sum of electronic and zero-point Energies -1261.940087 Eh
Sum of electronic and thermal Energies -1261.925449 Eh
Sum of electronic and thermal Enthalpies -1261.924505 Eh
Sum of electronic and thermal Free Energies -1261.983276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1438 0.0031 -0.1598 1.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7878 -94.7292 -105.2204 -4.3420 -0.6394 5.3188

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