GENERAL INFO

Title: 000077337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48109
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: -663.822707888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5575 4.5433 1.6216 5.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4460 -77.3502 -78.9793 -1.9229 -0.0983 1.4867

JOB |

Energies

Energy Value Units
SCF Done: -663.822713643 Eh
Zero-point correction 0.141327 Eh
Thermal correction to Energy 0.152649 Eh
Thermal correction to Enthalpy 0.153594 Eh
Thermal correction to Gibbs Free Energy 0.101966 Eh
Sum of electronic and zero-point Energies -663.681387 Eh
Sum of electronic and thermal Energies -663.670064 Eh
Sum of electronic and thermal Enthalpies -663.669120 Eh
Sum of electronic and thermal Free Energies -663.720748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1222 -4.4987 -0.9772 5.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7755 -76.8793 -79.3377 0.1884 0.6456 1.2912

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