GENERAL INFO

Title: 000072490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.127246963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2227 3.6020 0.1527 4.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3453 -71.4189 -73.2094 -1.6918 -0.6288 -0.2410

JOB |

Energies

Energy Value Units
SCF Done: -586.127259840 Eh
Zero-point correction 0.161788 Eh
Thermal correction to Energy 0.173202 Eh
Thermal correction to Enthalpy 0.174146 Eh
Thermal correction to Gibbs Free Energy 0.124735 Eh
Sum of electronic and zero-point Energies -585.965472 Eh
Sum of electronic and thermal Energies -585.954058 Eh
Sum of electronic and thermal Enthalpies -585.953114 Eh
Sum of electronic and thermal Free Energies -586.002525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 -3.7285 0.0023 4.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0445 -71.8910 -73.2160 2.6127 0.0024 0.0145

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