GENERAL INFO

Title: 000133101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68525
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: -606.010920980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2616 -0.3068 -0.0333 2.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0741 -53.0900 -71.2332 10.2660 0.1026 0.1337

JOB |

Energies

Energy Value Units
SCF Done: -606.010921494 Eh
Zero-point correction 0.149431 Eh
Thermal correction to Energy 0.160732 Eh
Thermal correction to Enthalpy 0.161677 Eh
Thermal correction to Gibbs Free Energy 0.112776 Eh
Sum of electronic and zero-point Energies -605.861491 Eh
Sum of electronic and thermal Energies -605.850189 Eh
Sum of electronic and thermal Enthalpies -605.849245 Eh
Sum of electronic and thermal Free Energies -605.898146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2544 0.3578 -0.0050 2.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8089 -53.5732 -71.2339 10.6782 -0.0135 -0.0474

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