GENERAL INFO

Title: 000128675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67608
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: -663.912273774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6910 1.8919 0.0373 2.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9647 -51.4943 -76.9944 -6.7155 0.3564 0.3650

JOB |

Energies

Energy Value Units
SCF Done: -663.912273938 Eh
Zero-point correction 0.141833 Eh
Thermal correction to Energy 0.153453 Eh
Thermal correction to Enthalpy 0.154397 Eh
Thermal correction to Gibbs Free Energy 0.103343 Eh
Sum of electronic and zero-point Energies -663.770441 Eh
Sum of electronic and thermal Energies -663.758821 Eh
Sum of electronic and thermal Enthalpies -663.757877 Eh
Sum of electronic and thermal Free Energies -663.808931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7171 -1.8825 -0.0013 2.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7489 -51.7563 -76.9897 7.3484 -0.0288 -0.0150

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