GENERAL INFO

Title: 000092539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -627.073877662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4952 -1.9864 -2.0090 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4035 -74.6735 -71.9539 -4.4446 1.6725 5.1216

JOB |

Energies

Energy Value Units
SCF Done: -627.073863772 Eh
Zero-point correction 0.158380 Eh
Thermal correction to Energy 0.170090 Eh
Thermal correction to Enthalpy 0.171034 Eh
Thermal correction to Gibbs Free Energy 0.119854 Eh
Sum of electronic and zero-point Energies -626.915484 Eh
Sum of electronic and thermal Energies -626.903774 Eh
Sum of electronic and thermal Enthalpies -626.902830 Eh
Sum of electronic and thermal Free Energies -626.954010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4838 2.3831 -1.5359 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0602 -72.5517 -72.3014 -5.3958 -3.3708 -4.9078

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