GENERAL INFO

Title: 000007319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4525
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: -663.831812464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3563 5.3271 0.0009 5.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9806 -78.8482 -74.3475 4.3312 0.0075 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -663.831805656 Eh
Zero-point correction 0.140905 Eh
Thermal correction to Energy 0.151526 Eh
Thermal correction to Enthalpy 0.152470 Eh
Thermal correction to Gibbs Free Energy 0.104163 Eh
Sum of electronic and zero-point Energies -663.690901 Eh
Sum of electronic and thermal Energies -663.680280 Eh
Sum of electronic and thermal Enthalpies -663.679336 Eh
Sum of electronic and thermal Free Energies -663.727643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2513 5.3723 -0.0009 5.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8048 -78.8721 -74.3475 -4.1731 0.0079 0.0021

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