GENERAL INFO

Title: 000292385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O3
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: -775.327983749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0000 -3.7025 -0.1874 4.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2820 -85.5739 -91.8996 -16.0780 2.5160 -0.6560

JOB |

Energies

Energy Value Units
SCF Done: -775.327984593 Eh
Zero-point correction 0.181396 Eh
Thermal correction to Energy 0.195092 Eh
Thermal correction to Enthalpy 0.196036 Eh
Thermal correction to Gibbs Free Energy 0.140263 Eh
Sum of electronic and zero-point Energies -775.146588 Eh
Sum of electronic and thermal Energies -775.132892 Eh
Sum of electronic and thermal Enthalpies -775.131948 Eh
Sum of electronic and thermal Free Energies -775.187722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9784 3.7172 -0.1032 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4505 -85.5288 -91.8444 -15.6704 -2.5719 0.8623

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