GENERAL INFO

Title: 000293751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O4
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: -869.049472637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4304 -1.3989 -0.2512 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3152 -88.1229 -101.1331 -1.5450 2.5486 1.4596

JOB |

Energies

Energy Value Units
SCF Done: -869.049503774 Eh
Zero-point correction 0.219525 Eh
Thermal correction to Energy 0.236954 Eh
Thermal correction to Enthalpy 0.237898 Eh
Thermal correction to Gibbs Free Energy 0.171902 Eh
Sum of electronic and zero-point Energies -868.829978 Eh
Sum of electronic and thermal Energies -868.812549 Eh
Sum of electronic and thermal Enthalpies -868.811605 Eh
Sum of electronic and thermal Free Energies -868.877602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6035 -1.2161 -0.1231 2.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6241 -87.6130 -101.5994 2.6482 -0.5788 -0.1567

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