GENERAL INFO

Title: 000089872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57748
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: -891.439858904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2296 3.9861 0.4543 7.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6594 -103.4841 -95.3255 0.0244 0.0435 -0.1987

JOB |

Energies

Energy Value Units
SCF Done: -891.439862704 Eh
Zero-point correction 0.182179 Eh
Thermal correction to Energy 0.198351 Eh
Thermal correction to Enthalpy 0.199295 Eh
Thermal correction to Gibbs Free Energy 0.135524 Eh
Sum of electronic and zero-point Energies -891.257684 Eh
Sum of electronic and thermal Energies -891.241512 Eh
Sum of electronic and thermal Enthalpies -891.240568 Eh
Sum of electronic and thermal Free Energies -891.304339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2573 3.9685 0.0013 7.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7379 -103.6333 -95.3313 0.4958 -0.0420 -0.0446

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