GENERAL INFO

Title: 000124554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90716
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: -605.891506219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0955 -1.5300 0.3975 5.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5457 -55.7587 -73.0522 3.1883 -0.1616 -3.6699

JOB |

Energies

Energy Value Units
SCF Done: -605.891506251 Eh
Zero-point correction 0.148280 Eh
Thermal correction to Energy 0.159478 Eh
Thermal correction to Enthalpy 0.160422 Eh
Thermal correction to Gibbs Free Energy 0.110814 Eh
Sum of electronic and zero-point Energies -605.743226 Eh
Sum of electronic and thermal Energies -605.732029 Eh
Sum of electronic and thermal Enthalpies -605.731084 Eh
Sum of electronic and thermal Free Energies -605.780692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2693 0.5505 0.6271 5.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2206 -55.7199 -72.9922 -2.8292 1.1716 -3.4871

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