GENERAL INFO

Title: 000094603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 8 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: -1389.11252370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8509 -0.7480 2.0371 6.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4995 -104.8783 -98.2894 -26.4338 -5.2889 -6.5273

JOB |

Energies

Energy Value Units
SCF Done: -1389.11242412 Eh
Zero-point correction 0.125985 Eh
Thermal correction to Energy 0.140071 Eh
Thermal correction to Enthalpy 0.141016 Eh
Thermal correction to Gibbs Free Energy 0.082087 Eh
Sum of electronic and zero-point Energies -1388.986439 Eh
Sum of electronic and thermal Energies -1388.972353 Eh
Sum of electronic and thermal Enthalpies -1388.971409 Eh
Sum of electronic and thermal Free Energies -1389.030337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6667 -1.5206 2.1228 6.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7187 -102.1889 -95.1397 -22.5186 -11.4577 1.5972

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