GENERAL INFO

Title: 000092105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60223
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: -587.302906109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0670 0.6932 -2.4804 4.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9732 -67.2073 -75.7706 0.0630 1.0594 2.7065

JOB |

Energies

Energy Value Units
SCF Done: -587.302902573 Eh
Zero-point correction 0.182768 Eh
Thermal correction to Energy 0.195368 Eh
Thermal correction to Enthalpy 0.196312 Eh
Thermal correction to Gibbs Free Energy 0.140358 Eh
Sum of electronic and zero-point Energies -587.120135 Eh
Sum of electronic and thermal Energies -587.107535 Eh
Sum of electronic and thermal Enthalpies -587.106590 Eh
Sum of electronic and thermal Free Energies -587.162545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1917 -0.7045 2.2597 4.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7524 -67.5678 -75.3550 0.6980 -2.2298 3.1716

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