GENERAL INFO

Title: 000087711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55690
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: -586.119422298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2842 -0.9839 0.0467 4.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3835 -79.9312 -70.6058 17.1217 0.1111 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -586.119409880 Eh
Zero-point correction 0.159748 Eh
Thermal correction to Energy 0.170039 Eh
Thermal correction to Enthalpy 0.170984 Eh
Thermal correction to Gibbs Free Energy 0.123140 Eh
Sum of electronic and zero-point Energies -585.959662 Eh
Sum of electronic and thermal Energies -585.949370 Eh
Sum of electronic and thermal Enthalpies -585.948426 Eh
Sum of electronic and thermal Free Energies -585.996270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3305 -0.7551 0.0466 4.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2793 -81.7287 -70.6053 15.2442 0.1111 -0.0165

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