GENERAL INFO

Title: 000078633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -664.966505068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3848 -0.5984 1.8652 6.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5642 -72.6835 -76.3711 -14.4721 1.7836 -1.9731

JOB |

Energies

Energy Value Units
SCF Done: -664.966487030 Eh
Zero-point correction 0.162138 Eh
Thermal correction to Energy 0.174803 Eh
Thermal correction to Enthalpy 0.175747 Eh
Thermal correction to Gibbs Free Energy 0.122301 Eh
Sum of electronic and zero-point Energies -664.804349 Eh
Sum of electronic and thermal Energies -664.791684 Eh
Sum of electronic and thermal Enthalpies -664.790740 Eh
Sum of electronic and thermal Free Energies -664.844186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3246 0.8767 1.9582 6.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6712 -73.5463 -76.7659 -14.5607 -1.6416 1.4800

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