GENERAL INFO

Title: 000152763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 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: -512.171854048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5458 4.3362 -0.8167 5.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5444 -65.4917 -64.5228 0.5765 0.2557 0.0695

JOB |

Energies

Energy Value Units
SCF Done: -512.171846219 Eh
Zero-point correction 0.181615 Eh
Thermal correction to Energy 0.191365 Eh
Thermal correction to Enthalpy 0.192309 Eh
Thermal correction to Gibbs Free Energy 0.146723 Eh
Sum of electronic and zero-point Energies -511.990232 Eh
Sum of electronic and thermal Energies -511.980481 Eh
Sum of electronic and thermal Enthalpies -511.979537 Eh
Sum of electronic and thermal Free Energies -512.025123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6150 4.2908 -0.8372 5.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6136 -66.0814 -64.5150 0.6445 0.1900 0.1236

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