GENERAL INFO

Title: 000067143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -683.210397123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6137 -4.3129 -0.8465 8.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4716 -80.7012 -81.8204 9.6465 1.5101 -1.0504

JOB |

Energies

Energy Value Units
SCF Done: -683.210395084 Eh
Zero-point correction 0.181512 Eh
Thermal correction to Energy 0.194484 Eh
Thermal correction to Enthalpy 0.195428 Eh
Thermal correction to Gibbs Free Energy 0.140957 Eh
Sum of electronic and zero-point Energies -683.028883 Eh
Sum of electronic and thermal Energies -683.015911 Eh
Sum of electronic and thermal Enthalpies -683.014967 Eh
Sum of electronic and thermal Free Energies -683.069438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6395 4.2835 0.7565 8.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5982 -80.7866 -82.0168 -9.1688 -1.5701 -1.4546

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