GENERAL INFO

Title: 000052368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -2199.53532548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0045 0.0020 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1948 -148.7350 -135.5493 10.7180 12.3707 2.4326

JOB |

Energies

Energy Value Units
SCF Done: -2199.53530371 Eh
Zero-point correction 0.230057 Eh
Thermal correction to Energy 0.251505 Eh
Thermal correction to Enthalpy 0.252450 Eh
Thermal correction to Gibbs Free Energy 0.174934 Eh
Sum of electronic and zero-point Energies -2199.305247 Eh
Sum of electronic and thermal Energies -2199.283798 Eh
Sum of electronic and thermal Enthalpies -2199.282854 Eh
Sum of electronic and thermal Free Energies -2199.360370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0041 0.0021 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4798 -156.5632 -135.4367 22.4931 11.5645 0.3179

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