GENERAL INFO

Title: 000046399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -509.780170638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0757 -0.4103 -0.0054 0.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2865 -60.4790 -69.1846 2.5501 -0.0389 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -509.780168569 Eh
Zero-point correction 0.135454 Eh
Thermal correction to Energy 0.144773 Eh
Thermal correction to Enthalpy 0.145717 Eh
Thermal correction to Gibbs Free Energy 0.101824 Eh
Sum of electronic and zero-point Energies -509.644715 Eh
Sum of electronic and thermal Energies -509.635396 Eh
Sum of electronic and thermal Enthalpies -509.634452 Eh
Sum of electronic and thermal Free Energies -509.678345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0697 0.4113 0.0054 0.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2171 -60.5491 -69.1847 -2.1231 0.0295 -0.0058

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