GENERAL INFO

Title: 000163304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 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: -813.365969980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8773 3.1022 -4.2538 5.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9579 -101.5312 -100.6109 -13.1689 -4.9416 -3.2158

JOB |

Energies

Energy Value Units
SCF Done: -813.365985762 Eh
Zero-point correction 0.186482 Eh
Thermal correction to Energy 0.201122 Eh
Thermal correction to Enthalpy 0.202066 Eh
Thermal correction to Gibbs Free Energy 0.143514 Eh
Sum of electronic and zero-point Energies -813.179504 Eh
Sum of electronic and thermal Energies -813.164864 Eh
Sum of electronic and thermal Enthalpies -813.163920 Eh
Sum of electronic and thermal Free Energies -813.222472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6273 -5.0221 -1.6954 5.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4524 -98.3675 -104.4810 -5.7518 9.3366 3.0029

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