GENERAL INFO

Title: 000066900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -644.064186987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0180 2.1999 -0.0010 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1452 -77.1134 -79.1236 4.8460 -0.0064 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -644.064185492 Eh
Zero-point correction 0.154904 Eh
Thermal correction to Energy 0.166735 Eh
Thermal correction to Enthalpy 0.167679 Eh
Thermal correction to Gibbs Free Energy 0.116478 Eh
Sum of electronic and zero-point Energies -643.909282 Eh
Sum of electronic and thermal Energies -643.897450 Eh
Sum of electronic and thermal Enthalpies -643.896506 Eh
Sum of electronic and thermal Free Energies -643.947707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9962 2.2392 0.0000 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6842 -77.1304 -79.1235 -4.3323 -0.0055 -0.0079

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