GENERAL INFO

Title: 000150496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.293915833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6881 5.7129 0.0068 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1548 -53.2902 -74.0648 -2.9976 -0.0182 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -623.293914858 Eh
Zero-point correction 0.153645 Eh
Thermal correction to Energy 0.165075 Eh
Thermal correction to Enthalpy 0.166020 Eh
Thermal correction to Gibbs Free Energy 0.115895 Eh
Sum of electronic and zero-point Energies -623.140269 Eh
Sum of electronic and thermal Energies -623.128839 Eh
Sum of electronic and thermal Enthalpies -623.127895 Eh
Sum of electronic and thermal Free Energies -623.178019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1218 -5.4702 0.0101 6.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8132 -53.6721 -74.0648 -3.0714 0.0391 0.0089

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