GENERAL INFO

Title: 000030876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20544
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: -643.891284574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0645 2.4122 -0.2593 5.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0849 -67.4379 -77.2697 3.3655 0.0384 -0.7875

JOB |

Energies

Energy Value Units
SCF Done: -643.891286476 Eh
Zero-point correction 0.155089 Eh
Thermal correction to Energy 0.165527 Eh
Thermal correction to Enthalpy 0.166471 Eh
Thermal correction to Gibbs Free Energy 0.118474 Eh
Sum of electronic and zero-point Energies -643.736198 Eh
Sum of electronic and thermal Energies -643.725760 Eh
Sum of electronic and thermal Enthalpies -643.724816 Eh
Sum of electronic and thermal Free Energies -643.772812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0678 2.4105 -0.2066 5.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5065 -67.3250 -77.2858 3.3949 0.0264 -0.6641

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