GENERAL INFO

Title: 000189997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 2 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: -1628.76512373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0794 0.0003 -0.0004 11.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4358 -144.2298 -127.6492 -0.0085 0.0020 -2.3889

JOB |

Energies

Energy Value Units
SCF Done: -1628.76511595 Eh
Zero-point correction 0.234454 Eh
Thermal correction to Energy 0.251933 Eh
Thermal correction to Enthalpy 0.252877 Eh
Thermal correction to Gibbs Free Energy 0.187417 Eh
Sum of electronic and zero-point Energies -1628.530662 Eh
Sum of electronic and thermal Energies -1628.513183 Eh
Sum of electronic and thermal Enthalpies -1628.512239 Eh
Sum of electronic and thermal Free Energies -1628.577699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0795 0.0008 0.0014 11.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4903 -143.5535 -128.3245 0.0092 0.0061 -4.0558

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