GENERAL INFO

Title: 000013833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.514379200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9700 -0.7095 0.0045 5.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3839 -63.0269 -67.2299 1.1826 0.0192 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -623.514382957 Eh
Zero-point correction 0.167790 Eh
Thermal correction to Energy 0.181287 Eh
Thermal correction to Enthalpy 0.182231 Eh
Thermal correction to Gibbs Free Energy 0.126038 Eh
Sum of electronic and zero-point Energies -623.346593 Eh
Sum of electronic and thermal Energies -623.333096 Eh
Sum of electronic and thermal Enthalpies -623.332152 Eh
Sum of electronic and thermal Free Energies -623.388345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7121 0.7862 0.0004 5.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6691 -63.0675 -67.2299 0.2988 0.0022 0.0043

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