GENERAL INFO

Title: 000083316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 6
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: -891.422832103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -7.7720 0.3983 7.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1607 -99.4583 -95.0297 -0.0010 -0.0008 -0.0438

JOB |

Energies

Energy Value Units
SCF Done: -891.422825748 Eh
Zero-point correction 0.181659 Eh
Thermal correction to Energy 0.198341 Eh
Thermal correction to Enthalpy 0.199285 Eh
Thermal correction to Gibbs Free Energy 0.135113 Eh
Sum of electronic and zero-point Energies -891.241166 Eh
Sum of electronic and thermal Energies -891.224485 Eh
Sum of electronic and thermal Enthalpies -891.223541 Eh
Sum of electronic and thermal Free Energies -891.287713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -7.7821 0.0071 7.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1610 -100.6478 -95.0456 -0.0001 0.0000 -0.0178

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