GENERAL INFO

Title: 000096177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64516
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: -586.051096277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1324 1.6970 0.1804 7.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3695 -53.2859 -75.3598 5.3548 -1.1257 -1.1117

JOB |

Energies

Energy Value Units
SCF Done: -586.051091468 Eh
Zero-point correction 0.160381 Eh
Thermal correction to Energy 0.172132 Eh
Thermal correction to Enthalpy 0.173076 Eh
Thermal correction to Gibbs Free Energy 0.123311 Eh
Sum of electronic and zero-point Energies -585.890710 Eh
Sum of electronic and thermal Energies -585.878960 Eh
Sum of electronic and thermal Enthalpies -585.878016 Eh
Sum of electronic and thermal Free Energies -585.927780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1220 1.7495 -0.0108 7.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2234 -53.5624 -75.2400 5.5191 -1.2724 -2.0988

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