GENERAL INFO

Title: 000074790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 4
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: -663.832654266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0250 0.8020 -0.0366 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6296 -69.5751 -74.3998 -6.0976 -0.4366 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -663.832654017 Eh
Zero-point correction 0.140919 Eh
Thermal correction to Energy 0.152461 Eh
Thermal correction to Enthalpy 0.153406 Eh
Thermal correction to Gibbs Free Energy 0.102349 Eh
Sum of electronic and zero-point Energies -663.691735 Eh
Sum of electronic and thermal Energies -663.680193 Eh
Sum of electronic and thermal Enthalpies -663.679248 Eh
Sum of electronic and thermal Free Energies -663.730305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0306 -0.7743 0.0094 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8696 -69.6414 -74.3902 -6.2664 0.0452 0.0384

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