GENERAL INFO

Title: 000079490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51317
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: -663.933860424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1762 -1.7272 0.8496 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4061 -69.0711 -80.2841 1.3517 4.7604 4.8582

JOB |

Energies

Energy Value Units
SCF Done: -663.933863903 Eh
Zero-point correction 0.142550 Eh
Thermal correction to Energy 0.153937 Eh
Thermal correction to Enthalpy 0.154881 Eh
Thermal correction to Gibbs Free Energy 0.105083 Eh
Sum of electronic and zero-point Energies -663.791314 Eh
Sum of electronic and thermal Energies -663.779927 Eh
Sum of electronic and thermal Enthalpies -663.778983 Eh
Sum of electronic and thermal Free Energies -663.828781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7399 2.0522 -1.0970 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1661 -67.0567 -81.4791 -4.4420 -2.1215 4.6311

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