GENERAL INFO

Title: 000012809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -587.285309138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4257 -0.0009 0.6579 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4030 -77.9334 -69.8147 -0.0046 1.0906 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -587.285310010 Eh
Zero-point correction 0.181095 Eh
Thermal correction to Energy 0.193797 Eh
Thermal correction to Enthalpy 0.194741 Eh
Thermal correction to Gibbs Free Energy 0.140986 Eh
Sum of electronic and zero-point Energies -587.104215 Eh
Sum of electronic and thermal Energies -587.091513 Eh
Sum of electronic and thermal Enthalpies -587.090569 Eh
Sum of electronic and thermal Free Energies -587.144324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4242 0.0006 0.6657 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7091 -77.9334 -69.8367 -0.0023 -1.0293 0.0000

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