GENERAL INFO

Title: 000033029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 3 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: -737.074656570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3976 -0.4230 -0.2503 6.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8746 -89.1487 -87.4679 -4.5593 2.6191 -5.1282

JOB |

Energies

Energy Value Units
SCF Done: -737.074641450 Eh
Zero-point correction 0.162357 Eh
Thermal correction to Energy 0.174070 Eh
Thermal correction to Enthalpy 0.175014 Eh
Thermal correction to Gibbs Free Energy 0.123733 Eh
Sum of electronic and zero-point Energies -736.912284 Eh
Sum of electronic and thermal Energies -736.900572 Eh
Sum of electronic and thermal Enthalpies -736.899627 Eh
Sum of electronic and thermal Free Energies -736.950909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4050 0.3316 -0.1968 6.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5945 -84.2175 -92.2780 -4.7773 0.7151 3.5353

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