GENERAL INFO

Title: 000215383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O3
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: -812.276553103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0405 -4.3038 -1.5498 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7960 -109.4884 -96.6760 -10.4686 -2.8738 -11.1238

JOB |

Energies

Energy Value Units
SCF Done: -812.276552630 Eh
Zero-point correction 0.165754 Eh
Thermal correction to Energy 0.178590 Eh
Thermal correction to Enthalpy 0.179534 Eh
Thermal correction to Gibbs Free Energy 0.125227 Eh
Sum of electronic and zero-point Energies -812.110799 Eh
Sum of electronic and thermal Energies -812.097963 Eh
Sum of electronic and thermal Enthalpies -812.097019 Eh
Sum of electronic and thermal Free Energies -812.151325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0693 -4.4955 0.7751 5.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6805 -113.2340 -93.1042 10.4852 -1.1594 7.9109

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