GENERAL INFO

Title: 000104516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 3
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: -680.900032162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4456 6.8782 0.0132 8.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7280 -79.5102 -81.0402 9.2499 0.0337 -0.1513

JOB |

Energies

Energy Value Units
SCF Done: -680.900027626 Eh
Zero-point correction 0.138824 Eh
Thermal correction to Energy 0.149778 Eh
Thermal correction to Enthalpy 0.150722 Eh
Thermal correction to Gibbs Free Energy 0.100188 Eh
Sum of electronic and zero-point Energies -680.761203 Eh
Sum of electronic and thermal Energies -680.750250 Eh
Sum of electronic and thermal Enthalpies -680.749306 Eh
Sum of electronic and thermal Free Energies -680.799840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5767 6.7917 0.0133 8.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7084 -79.8006 -81.0433 -9.5114 0.0330 0.0004

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