GENERAL INFO

Title: 000255557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O2
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: -657.373914763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3770 -2.8808 0.4505 7.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3217 -70.9655 -76.3461 5.5975 -0.6985 0.2219

JOB |

Energies

Energy Value Units
SCF Done: -657.373896534 Eh
Zero-point correction 0.165078 Eh
Thermal correction to Energy 0.177453 Eh
Thermal correction to Enthalpy 0.178397 Eh
Thermal correction to Gibbs Free Energy 0.126246 Eh
Sum of electronic and zero-point Energies -657.208819 Eh
Sum of electronic and thermal Energies -657.196444 Eh
Sum of electronic and thermal Enthalpies -657.195500 Eh
Sum of electronic and thermal Free Energies -657.247651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4418 2.7691 0.0055 7.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8352 -70.6741 -76.2807 5.3864 -0.0161 0.0122

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