GENERAL INFO

Title: 000017376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -606.007769172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7260 -0.0134 0.1862 0.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2389 -78.6441 -71.3493 1.1305 5.4700 0.0923

JOB |

Energies

Energy Value Units
SCF Done: -606.007812209 Eh
Zero-point correction 0.149098 Eh
Thermal correction to Energy 0.160200 Eh
Thermal correction to Enthalpy 0.161145 Eh
Thermal correction to Gibbs Free Energy 0.110871 Eh
Sum of electronic and zero-point Energies -605.858714 Eh
Sum of electronic and thermal Energies -605.847612 Eh
Sum of electronic and thermal Enthalpies -605.846668 Eh
Sum of electronic and thermal Free Energies -605.896941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6957 0.0088 0.2792 0.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5979 -78.6114 -70.0688 1.4785 -4.9483 -0.9368

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