GENERAL INFO

Title: 000166785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103532
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: -605.976302100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4377 1.8091 0.0405 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5598 -71.5559 -71.2308 7.5537 -0.2882 -0.4660

JOB |

Energies

Energy Value Units
SCF Done: -605.976317478 Eh
Zero-point correction 0.148780 Eh
Thermal correction to Energy 0.159877 Eh
Thermal correction to Enthalpy 0.160821 Eh
Thermal correction to Gibbs Free Energy 0.111865 Eh
Sum of electronic and zero-point Energies -605.827538 Eh
Sum of electronic and thermal Energies -605.816440 Eh
Sum of electronic and thermal Enthalpies -605.815496 Eh
Sum of electronic and thermal Free Energies -605.864452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3422 -1.8300 -0.0012 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7274 -72.5650 -71.2325 -6.8143 0.0010 -0.0032

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