GENERAL INFO

Title: 000289029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2
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: -586.143130321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0484 -4.2533 0.0080 9.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0648 -72.9025 -70.3092 -17.9210 1.4104 -1.7525

JOB |

Energies

Energy Value Units
SCF Done: -586.143087570 Eh
Zero-point correction 0.159385 Eh
Thermal correction to Energy 0.170690 Eh
Thermal correction to Enthalpy 0.171634 Eh
Thermal correction to Gibbs Free Energy 0.121299 Eh
Sum of electronic and zero-point Energies -585.983703 Eh
Sum of electronic and thermal Energies -585.972397 Eh
Sum of electronic and thermal Enthalpies -585.971453 Eh
Sum of electronic and thermal Free Energies -586.021788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3756 3.5655 0.0022 9.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1528 -68.4263 -70.6535 17.1246 -0.0358 -0.0008

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