GENERAL INFO

Title: 000022362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 5 O 2
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: -808.249533097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4827 1.6946 -0.7103 1.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2928 -93.9890 -105.7363 -13.0313 4.6710 -6.7617

JOB |

Energies

Energy Value Units
SCF Done: -808.249522533 Eh
Zero-point correction 0.159188 Eh
Thermal correction to Energy 0.174061 Eh
Thermal correction to Enthalpy 0.175006 Eh
Thermal correction to Gibbs Free Energy 0.114951 Eh
Sum of electronic and zero-point Energies -808.090335 Eh
Sum of electronic and thermal Energies -808.075461 Eh
Sum of electronic and thermal Enthalpies -808.074517 Eh
Sum of electronic and thermal Free Energies -808.134572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 -1.8095 0.0082 1.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8115 -89.3801 -108.7889 11.4218 -0.0482 0.1144

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