GENERAL INFO

Title: 000015864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -738.914373889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0539 -3.2853 -0.0021 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7678 -79.4690 -79.6654 22.6340 0.0365 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -738.914371344 Eh
Zero-point correction 0.143209 Eh
Thermal correction to Energy 0.156518 Eh
Thermal correction to Enthalpy 0.157462 Eh
Thermal correction to Gibbs Free Energy 0.101186 Eh
Sum of electronic and zero-point Energies -738.771163 Eh
Sum of electronic and thermal Energies -738.757854 Eh
Sum of electronic and thermal Enthalpies -738.756910 Eh
Sum of electronic and thermal Free Energies -738.813185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0039 3.3311 0.0012 4.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6125 -79.8155 -79.6655 22.8597 0.0029 -0.0055

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