GENERAL INFO

Title: 000087041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57186
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: -738.955890611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3159 -3.5045 0.2078 4.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5599 -62.8195 -79.6799 -17.7708 -0.9531 -0.4095

JOB |

Energies

Energy Value Units
SCF Done: -738.955889520 Eh
Zero-point correction 0.144288 Eh
Thermal correction to Energy 0.157298 Eh
Thermal correction to Enthalpy 0.158242 Eh
Thermal correction to Gibbs Free Energy 0.102512 Eh
Sum of electronic and zero-point Energies -738.811601 Eh
Sum of electronic and thermal Energies -738.798592 Eh
Sum of electronic and thermal Enthalpies -738.797647 Eh
Sum of electronic and thermal Free Energies -738.853377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1982 3.5782 -0.2284 4.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6258 -63.8246 -79.7071 19.1232 0.7469 -0.5921

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