GENERAL INFO

Title: 000284490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179894
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: -1409.91407736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 -2.6381 5.6129 6.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4324 -102.3405 -122.2928 2.1026 5.0962 8.0672

JOB |

Energies

Energy Value Units
SCF Done: -1409.91407144 Eh
Zero-point correction 0.206519 Eh
Thermal correction to Energy 0.223031 Eh
Thermal correction to Enthalpy 0.223975 Eh
Thermal correction to Gibbs Free Energy 0.161050 Eh
Sum of electronic and zero-point Energies -1409.707552 Eh
Sum of electronic and thermal Energies -1409.691041 Eh
Sum of electronic and thermal Enthalpies -1409.690096 Eh
Sum of electronic and thermal Free Energies -1409.753022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2791 -1.4484 -6.0286 6.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3580 -99.9116 -123.2440 -2.2220 8.7982 -3.0463

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