GENERAL INFO

Title: 000253518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3
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: -661.272742402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8250 -4.5692 5.1209 7.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2960 -77.0679 -73.6894 4.5033 -20.7138 2.9980

JOB |

Energies

Energy Value Units
SCF Done: -661.272731995 Eh
Zero-point correction 0.165460 Eh
Thermal correction to Energy 0.178201 Eh
Thermal correction to Enthalpy 0.179145 Eh
Thermal correction to Gibbs Free Energy 0.123687 Eh
Sum of electronic and zero-point Energies -661.107272 Eh
Sum of electronic and thermal Energies -661.094531 Eh
Sum of electronic and thermal Enthalpies -661.093587 Eh
Sum of electronic and thermal Free Energies -661.149045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4036 5.6887 -3.3374 7.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1597 -69.4775 -77.0667 19.9165 -0.1729 4.3563

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