GENERAL INFO

Title: 000079583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 5
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: -777.005819916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3781 3.3578 1.5878 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7753 -85.8310 -93.1989 -8.5116 0.0046 5.1499

JOB |

Energies

Energy Value Units
SCF Done: -777.005847946 Eh
Zero-point correction 0.150009 Eh
Thermal correction to Energy 0.163270 Eh
Thermal correction to Enthalpy 0.164214 Eh
Thermal correction to Gibbs Free Energy 0.108073 Eh
Sum of electronic and zero-point Energies -776.855839 Eh
Sum of electronic and thermal Energies -776.842578 Eh
Sum of electronic and thermal Enthalpies -776.841634 Eh
Sum of electronic and thermal Free Energies -776.897775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8756 -3.1436 -1.1415 4.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8666 -86.7271 -94.3832 5.7737 -0.0370 4.2403

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