GENERAL INFO

Title: 000206258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O2S2
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: -1519.36931339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -2.1864 0.0235 2.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9864 -128.0374 -113.6618 0.0348 6.9425 0.2191

JOB |

Energies

Energy Value Units
SCF Done: -1519.36932549 Eh
Zero-point correction 0.220864 Eh
Thermal correction to Energy 0.237503 Eh
Thermal correction to Enthalpy 0.238447 Eh
Thermal correction to Gibbs Free Energy 0.174829 Eh
Sum of electronic and zero-point Energies -1519.148461 Eh
Sum of electronic and thermal Energies -1519.131823 Eh
Sum of electronic and thermal Enthalpies -1519.130879 Eh
Sum of electronic and thermal Free Energies -1519.194496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 -2.1865 -0.0080 2.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3044 -126.2254 -114.3422 0.0057 4.4630 0.0269

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