GENERAL INFO

Title: 000075324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -793.911209099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1510 -3.4631 0.0094 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5685 -86.6348 -92.2234 -5.1240 0.0011 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -793.911217980 Eh
Zero-point correction 0.215804 Eh
Thermal correction to Energy 0.231792 Eh
Thermal correction to Enthalpy 0.232736 Eh
Thermal correction to Gibbs Free Energy 0.172554 Eh
Sum of electronic and zero-point Energies -793.695414 Eh
Sum of electronic and thermal Energies -793.679426 Eh
Sum of electronic and thermal Enthalpies -793.678482 Eh
Sum of electronic and thermal Free Energies -793.738664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 3.4602 -0.0141 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3861 -86.9463 -92.2235 5.6299 0.0176 -0.0120

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