GENERAL INFO

Title: 000177310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105091
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: -737.084978695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5470 -1.2113 0.0003 7.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9872 -79.0745 -94.1696 8.3833 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -737.084977669 Eh
Zero-point correction 0.163330 Eh
Thermal correction to Energy 0.174832 Eh
Thermal correction to Enthalpy 0.175776 Eh
Thermal correction to Gibbs Free Energy 0.124938 Eh
Sum of electronic and zero-point Energies -736.921648 Eh
Sum of electronic and thermal Energies -736.910146 Eh
Sum of electronic and thermal Enthalpies -736.909201 Eh
Sum of electronic and thermal Free Energies -736.960040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5521 1.1787 0.0003 7.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8742 -78.9847 -94.1695 8.1038 -0.0003 -0.0005

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