GENERAL INFO

Title: 000043107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -548.333300317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1914 1.3700 -0.0060 9.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1535 -43.1926 -61.0721 4.7044 0.0072 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -548.333299081 Eh
Zero-point correction 0.166412 Eh
Thermal correction to Energy 0.177846 Eh
Thermal correction to Enthalpy 0.178790 Eh
Thermal correction to Gibbs Free Energy 0.128939 Eh
Sum of electronic and zero-point Energies -548.166887 Eh
Sum of electronic and thermal Energies -548.155453 Eh
Sum of electronic and thermal Enthalpies -548.154509 Eh
Sum of electronic and thermal Free Energies -548.204360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9786 1.1006 0.0005 9.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2286 -43.0611 -61.0720 -4.8234 -0.0007 0.0021

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