GENERAL INFO

Title: 000095422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -607.158455958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2367 -4.5765 -2.7397 6.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6988 -73.0833 -78.6808 -2.9553 -0.8994 6.9102

JOB |

Energies

Energy Value Units
SCF Done: -607.158440347 Eh
Zero-point correction 0.167232 Eh
Thermal correction to Energy 0.181158 Eh
Thermal correction to Enthalpy 0.182102 Eh
Thermal correction to Gibbs Free Energy 0.123714 Eh
Sum of electronic and zero-point Energies -606.991208 Eh
Sum of electronic and thermal Energies -606.977282 Eh
Sum of electronic and thermal Enthalpies -606.976338 Eh
Sum of electronic and thermal Free Energies -607.034727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9907 -5.8442 -1.8173 6.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1931 -74.7793 -79.5328 -1.1145 -3.9333 5.4099

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