GENERAL INFO

Title: 000076144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47491
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: -683.229227166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6118 -7.0753 0.0079 9.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3461 -84.9695 -82.2124 2.7198 0.0380 0.0174

JOB |

Energies

Energy Value Units
SCF Done: -683.229218996 Eh
Zero-point correction 0.180553 Eh
Thermal correction to Energy 0.193226 Eh
Thermal correction to Enthalpy 0.194170 Eh
Thermal correction to Gibbs Free Energy 0.140659 Eh
Sum of electronic and zero-point Energies -683.048666 Eh
Sum of electronic and thermal Energies -683.035993 Eh
Sum of electronic and thermal Enthalpies -683.035049 Eh
Sum of electronic and thermal Free Energies -683.088560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7704 6.9237 0.0102 9.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2841 -84.6940 -82.2123 3.1856 -0.0406 -0.0168

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