GENERAL INFO

Title: 000157120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -984.658610645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3986 -0.1781 -1.1856 1.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4822 -113.3696 -105.7917 -18.9034 11.9718 -7.4988

JOB |

Energies

Energy Value Units
SCF Done: -984.658607968 Eh
Zero-point correction 0.202627 Eh
Thermal correction to Energy 0.220676 Eh
Thermal correction to Enthalpy 0.221621 Eh
Thermal correction to Gibbs Free Energy 0.152057 Eh
Sum of electronic and zero-point Energies -984.455981 Eh
Sum of electronic and thermal Energies -984.437932 Eh
Sum of electronic and thermal Enthalpies -984.436987 Eh
Sum of electronic and thermal Free Energies -984.506551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4254 0.0931 -1.1860 1.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4128 -108.8378 -109.1763 -20.1281 6.0006 -8.9168

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