GENERAL INFO

Title: 000225214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O3
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: -903.317405037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7303 -2.8855 -1.5745 8.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3817 -113.7486 -99.2792 -6.0606 -13.5090 -2.8368

JOB |

Energies

Energy Value Units
SCF Done: -903.317368363 Eh
Zero-point correction 0.228134 Eh
Thermal correction to Energy 0.245331 Eh
Thermal correction to Enthalpy 0.246275 Eh
Thermal correction to Gibbs Free Energy 0.182846 Eh
Sum of electronic and zero-point Energies -903.089235 Eh
Sum of electronic and thermal Energies -903.072037 Eh
Sum of electronic and thermal Enthalpies -903.071093 Eh
Sum of electronic and thermal Free Energies -903.134522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1653 -3.6515 2.4258 8.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6073 -108.9467 -100.5909 8.2216 -15.7010 2.9094

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