GENERAL INFO

Title: 000236600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2S2
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: -1410.06545037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3276 -0.7473 -2.3037 2.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4355 -100.5640 -110.7361 -2.7419 2.8891 -2.5658

JOB |

Energies

Energy Value Units
SCF Done: -1410.06544822 Eh
Zero-point correction 0.208995 Eh
Thermal correction to Energy 0.224739 Eh
Thermal correction to Enthalpy 0.225683 Eh
Thermal correction to Gibbs Free Energy 0.161371 Eh
Sum of electronic and zero-point Energies -1409.856453 Eh
Sum of electronic and thermal Energies -1409.840710 Eh
Sum of electronic and thermal Enthalpies -1409.839765 Eh
Sum of electronic and thermal Free Energies -1409.904077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3958 -0.7090 2.2753 2.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9957 -100.9403 -110.2436 2.8922 2.9214 2.4820

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