GENERAL INFO

Title: 000208284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 3 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: -1782.32834319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0757 -1.3341 -4.8565 8.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5673 -149.5181 -154.0412 -3.5554 -30.6615 1.6565

JOB |

Energies

Energy Value Units
SCF Done: -1782.32837783 Eh
Zero-point correction 0.288011 Eh
Thermal correction to Energy 0.310468 Eh
Thermal correction to Enthalpy 0.311412 Eh
Thermal correction to Gibbs Free Energy 0.233843 Eh
Sum of electronic and zero-point Energies -1782.040367 Eh
Sum of electronic and thermal Energies -1782.017910 Eh
Sum of electronic and thermal Enthalpies -1782.016966 Eh
Sum of electronic and thermal Free Energies -1782.094535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4955 -4.3509 -0.5507 8.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7626 -146.7771 -150.0670 26.3438 -2.2527 -1.3831

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