GENERAL INFO

Title: 000089158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58253
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: -643.989434799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6037 1.7228 0.4541 3.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4239 -75.8721 -75.4642 -1.1162 -0.7738 -2.4490

JOB |

Energies

Energy Value Units
SCF Done: -643.989430110 Eh
Zero-point correction 0.155093 Eh
Thermal correction to Energy 0.165994 Eh
Thermal correction to Enthalpy 0.166939 Eh
Thermal correction to Gibbs Free Energy 0.117680 Eh
Sum of electronic and zero-point Energies -643.834338 Eh
Sum of electronic and thermal Energies -643.823436 Eh
Sum of electronic and thermal Enthalpies -643.822492 Eh
Sum of electronic and thermal Free Energies -643.871750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5274 -1.8157 -0.5192 3.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1072 -76.3999 -75.5434 1.0196 0.6006 -2.6516

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