GENERAL INFO

Title: 000093166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 4 S 4
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: -2125.80547795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2764 -0.5432 1.9307 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2727 -116.3134 -136.8800 20.8629 -32.1459 10.6079

JOB |

Energies

Energy Value Units
SCF Done: -2125.80553477 Eh
Zero-point correction 0.266794 Eh
Thermal correction to Energy 0.288880 Eh
Thermal correction to Enthalpy 0.289824 Eh
Thermal correction to Gibbs Free Energy 0.211354 Eh
Sum of electronic and zero-point Energies -2125.538741 Eh
Sum of electronic and thermal Energies -2125.516655 Eh
Sum of electronic and thermal Enthalpies -2125.515711 Eh
Sum of electronic and thermal Free Energies -2125.594181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7738 -0.5236 2.6054 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6732 -113.9593 -124.0430 17.8019 -26.8232 4.5988

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