GENERAL INFO

Title: 000199183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -681.994876786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0313 0.2819 0.0000 9.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7590 -75.2614 -83.0531 -10.5594 0.0049 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -681.994868640 Eh
Zero-point correction 0.158147 Eh
Thermal correction to Energy 0.169347 Eh
Thermal correction to Enthalpy 0.170291 Eh
Thermal correction to Gibbs Free Energy 0.120839 Eh
Sum of electronic and zero-point Energies -681.836721 Eh
Sum of electronic and thermal Energies -681.825521 Eh
Sum of electronic and thermal Enthalpies -681.824577 Eh
Sum of electronic and thermal Free Energies -681.874030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0227 0.4851 0.0003 9.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1440 -75.7287 -83.0531 -10.9138 0.0007 -0.0012

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