GENERAL INFO

Title: 000078046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -548.034142695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5891 1.0965 -0.0003 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3243 -62.7453 -63.6778 -3.2973 -0.0014 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -548.034141527 Eh
Zero-point correction 0.153851 Eh
Thermal correction to Energy 0.164260 Eh
Thermal correction to Enthalpy 0.165204 Eh
Thermal correction to Gibbs Free Energy 0.117192 Eh
Sum of electronic and zero-point Energies -547.880291 Eh
Sum of electronic and thermal Energies -547.869881 Eh
Sum of electronic and thermal Enthalpies -547.868937 Eh
Sum of electronic and thermal Free Energies -547.916950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6025 -1.0892 0.0003 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5183 -62.6619 -63.6777 3.4880 0.0013 -0.0014

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