GENERAL INFO

Title: 000152373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98787
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: -643.951531445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 1.7519 0.6071 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1634 -81.9432 -73.6141 2.6877 -0.1588 -9.0310

JOB |

Energies

Energy Value Units
SCF Done: -643.951528363 Eh
Zero-point correction 0.151091 Eh
Thermal correction to Energy 0.163482 Eh
Thermal correction to Enthalpy 0.164427 Eh
Thermal correction to Gibbs Free Energy 0.110979 Eh
Sum of electronic and zero-point Energies -643.800438 Eh
Sum of electronic and thermal Energies -643.788046 Eh
Sum of electronic and thermal Enthalpies -643.787102 Eh
Sum of electronic and thermal Free Energies -643.840549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 -1.8008 0.4343 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1003 -83.7395 -71.8924 1.8700 0.6557 7.9430

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