GENERAL INFO

Title: 000101179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 3
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: -755.815475251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 -3.1397 -1.3840 3.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3345 -95.9114 -87.4673 -2.5750 -8.3255 3.4851

JOB |

Energies

Energy Value Units
SCF Done: -755.815396767 Eh
Zero-point correction 0.210617 Eh
Thermal correction to Energy 0.225351 Eh
Thermal correction to Enthalpy 0.226295 Eh
Thermal correction to Gibbs Free Energy 0.168119 Eh
Sum of electronic and zero-point Energies -755.604780 Eh
Sum of electronic and thermal Energies -755.590046 Eh
Sum of electronic and thermal Enthalpies -755.589102 Eh
Sum of electronic and thermal Free Energies -755.647278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8170 -1.4069 -1.5785 3.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8548 -89.9126 -84.2637 -0.3515 1.1786 8.5457

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