GENERAL INFO

Title: 000197076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 3
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: -868.606228812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8633 -5.6352 0.1514 8.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9901 -108.2179 -104.7174 4.7997 9.1737 -8.4223

JOB |

Energies

Energy Value Units
SCF Done: -868.606202612 Eh
Zero-point correction 0.199649 Eh
Thermal correction to Energy 0.216041 Eh
Thermal correction to Enthalpy 0.216985 Eh
Thermal correction to Gibbs Free Energy 0.154507 Eh
Sum of electronic and zero-point Energies -868.406554 Eh
Sum of electronic and thermal Energies -868.390162 Eh
Sum of electronic and thermal Enthalpies -868.389217 Eh
Sum of electronic and thermal Free Energies -868.451696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7868 -5.7292 0.0025 8.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0862 -107.5412 -105.2303 -3.9093 9.1340 8.1298

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