GENERAL INFO

Title: 000082198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52420
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: -682.004487629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9871 -4.2875 0.0000 8.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2722 -75.6010 -83.4574 7.1188 -0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -682.004487007 Eh
Zero-point correction 0.158934 Eh
Thermal correction to Energy 0.171274 Eh
Thermal correction to Enthalpy 0.172218 Eh
Thermal correction to Gibbs Free Energy 0.119155 Eh
Sum of electronic and zero-point Energies -681.845553 Eh
Sum of electronic and thermal Energies -681.833213 Eh
Sum of electronic and thermal Enthalpies -681.832269 Eh
Sum of electronic and thermal Free Energies -681.885332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9963 4.2724 0.0000 8.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3562 -75.5968 -83.4573 7.1505 0.0010 -0.0001

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