GENERAL INFO

Title: 000129561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 3 S 1
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: -1308.37702621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7804 0.7394 2.5553 7.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8275 -115.2452 -129.2810 13.6628 11.1813 -6.2688

JOB |

Energies

Energy Value Units
SCF Done: -1308.37704547 Eh
Zero-point correction 0.279014 Eh
Thermal correction to Energy 0.298550 Eh
Thermal correction to Enthalpy 0.299494 Eh
Thermal correction to Gibbs Free Energy 0.229137 Eh
Sum of electronic and zero-point Energies -1308.098032 Eh
Sum of electronic and thermal Energies -1308.078496 Eh
Sum of electronic and thermal Enthalpies -1308.077552 Eh
Sum of electronic and thermal Free Energies -1308.147908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6278 -0.0863 3.0201 7.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1672 -117.2346 -127.7826 14.3230 -10.9982 5.5965

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