GENERAL INFO

Title: 000215964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2
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: -702.726495122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2364 -5.0775 0.0019 6.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8010 -84.4544 -89.2068 -8.3443 0.0060 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -702.726496596 Eh
Zero-point correction 0.222295 Eh
Thermal correction to Energy 0.236832 Eh
Thermal correction to Enthalpy 0.237777 Eh
Thermal correction to Gibbs Free Energy 0.181223 Eh
Sum of electronic and zero-point Energies -702.504202 Eh
Sum of electronic and thermal Energies -702.489664 Eh
Sum of electronic and thermal Enthalpies -702.488720 Eh
Sum of electronic and thermal Free Energies -702.545274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2769 -5.0433 0.0000 6.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7032 -84.7657 -89.2067 -8.2736 0.0057 0.0033

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