GENERAL INFO

Title: 000066639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39257
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: -664.962290434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9859 -4.7625 1.4073 7.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2964 -76.7478 -77.0065 -3.3549 3.1922 -1.4034

JOB |

Energies

Energy Value Units
SCF Done: -664.962282409 Eh
Zero-point correction 0.162043 Eh
Thermal correction to Energy 0.174702 Eh
Thermal correction to Enthalpy 0.175646 Eh
Thermal correction to Gibbs Free Energy 0.122601 Eh
Sum of electronic and zero-point Energies -664.800240 Eh
Sum of electronic and thermal Energies -664.787580 Eh
Sum of electronic and thermal Enthalpies -664.786636 Eh
Sum of electronic and thermal Free Energies -664.839682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7750 -4.9685 1.4258 7.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0619 -77.0392 -77.4229 -3.2278 3.0773 -0.8898

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