GENERAL INFO

Title: 000279097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O4
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: -814.901088153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9062 6.3386 0.0195 6.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1624 -103.6342 -91.7724 -11.7432 -9.8156 2.1656

JOB |

Energies

Energy Value Units
SCF Done: -814.901047015 Eh
Zero-point correction 0.226532 Eh
Thermal correction to Energy 0.241730 Eh
Thermal correction to Enthalpy 0.242674 Eh
Thermal correction to Gibbs Free Energy 0.183095 Eh
Sum of electronic and zero-point Energies -814.674515 Eh
Sum of electronic and thermal Energies -814.659317 Eh
Sum of electronic and thermal Enthalpies -814.658373 Eh
Sum of electronic and thermal Free Energies -814.717952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7391 -6.3561 0.2311 6.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7305 -104.2989 -91.9751 12.0368 9.3625 2.3480

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