GENERAL INFO

Title: 000207034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -2280.44597790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0024 0.0044 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9521 -149.2984 -152.9598 -21.6118 0.4245 2.7077

JOB |

Energies

Energy Value Units
SCF Done: -2280.44603803 Eh
Zero-point correction 0.336827 Eh
Thermal correction to Energy 0.357942 Eh
Thermal correction to Enthalpy 0.358886 Eh
Thermal correction to Gibbs Free Energy 0.283486 Eh
Sum of electronic and zero-point Energies -2280.109211 Eh
Sum of electronic and thermal Energies -2280.088096 Eh
Sum of electronic and thermal Enthalpies -2280.087152 Eh
Sum of electronic and thermal Free Energies -2280.162552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0014 -0.0047 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5951 -148.8951 -153.7224 21.9638 3.5292 -1.5284

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