GENERAL INFO

Title: 000007691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4186
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: -643.976100842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7397 -4.5100 -0.0016 8.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3510 -72.4450 -76.1119 10.9351 0.0461 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -643.976101424 Eh
Zero-point correction 0.153475 Eh
Thermal correction to Energy 0.164492 Eh
Thermal correction to Enthalpy 0.165436 Eh
Thermal correction to Gibbs Free Energy 0.115519 Eh
Sum of electronic and zero-point Energies -643.822626 Eh
Sum of electronic and thermal Energies -643.811609 Eh
Sum of electronic and thermal Enthalpies -643.810665 Eh
Sum of electronic and thermal Free Energies -643.860582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7859 4.4400 0.0067 8.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8422 -72.7114 -76.1117 -10.8325 -0.0447 -0.0032

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