GENERAL INFO

Title: 000149999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -604.623021156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 4.8389 -0.0525 5.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9839 -69.5297 -67.5192 -5.7652 0.5554 0.2231

JOB |

Energies

Energy Value Units
SCF Done: -604.623050007 Eh
Zero-point correction 0.122891 Eh
Thermal correction to Energy 0.133772 Eh
Thermal correction to Enthalpy 0.134716 Eh
Thermal correction to Gibbs Free Energy 0.085180 Eh
Sum of electronic and zero-point Energies -604.500159 Eh
Sum of electronic and thermal Energies -604.489278 Eh
Sum of electronic and thermal Enthalpies -604.488334 Eh
Sum of electronic and thermal Free Energies -604.537870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0305 -4.7168 0.0010 5.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4388 -69.7406 -67.4995 -6.4958 0.0102 0.0052

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