GENERAL INFO

Title: 000032795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -549.312516859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6114 0.0197 -1.5856 5.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5749 -79.2555 -62.6055 0.0250 -1.8049 -0.0569

JOB |

Energies

Energy Value Units
SCF Done: -549.312516473 Eh
Zero-point correction 0.179267 Eh
Thermal correction to Energy 0.190364 Eh
Thermal correction to Enthalpy 0.191308 Eh
Thermal correction to Gibbs Free Energy 0.142371 Eh
Sum of electronic and zero-point Energies -549.133250 Eh
Sum of electronic and thermal Energies -549.122153 Eh
Sum of electronic and thermal Enthalpies -549.121209 Eh
Sum of electronic and thermal Free Energies -549.170145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6158 -0.0002 1.5700 5.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6261 -79.2557 -62.5970 0.0007 -1.7062 0.0004

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