GENERAL INFO

Title: 000116659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89819
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: -808.294978648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4584 -3.2873 0.0011 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6625 -100.9732 -96.7086 0.3370 0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -808.294977136 Eh
Zero-point correction 0.161356 Eh
Thermal correction to Energy 0.176869 Eh
Thermal correction to Enthalpy 0.177813 Eh
Thermal correction to Gibbs Free Energy 0.116888 Eh
Sum of electronic and zero-point Energies -808.133621 Eh
Sum of electronic and thermal Energies -808.118108 Eh
Sum of electronic and thermal Enthalpies -808.117164 Eh
Sum of electronic and thermal Free Energies -808.178089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4829 3.2838 0.0011 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5166 -101.3058 -96.7084 1.1833 -0.0011 -0.0005

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