GENERAL INFO

Title: 000233919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2S5
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: -2561.83580164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 1.0420 0.0253 1.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1406 -155.4406 -142.1364 0.0738 -7.6583 -0.1945

JOB |

Energies

Energy Value Units
SCF Done: -2561.83580028 Eh
Zero-point correction 0.190485 Eh
Thermal correction to Energy 0.210132 Eh
Thermal correction to Enthalpy 0.211076 Eh
Thermal correction to Gibbs Free Energy 0.135179 Eh
Sum of electronic and zero-point Energies -2561.645315 Eh
Sum of electronic and thermal Energies -2561.625668 Eh
Sum of electronic and thermal Enthalpies -2561.624724 Eh
Sum of electronic and thermal Free Energies -2561.700621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -1.0423 0.0010 1.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7656 -154.8170 -141.5125 0.0868 9.1865 0.1408

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