GENERAL INFO

Title: 000131602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 6 O 10
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: -1851.17212570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6347 8.9834 0.3576 10.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8628 -210.0226 -231.7640 -0.9332 19.1320 13.5628

JOB |

Energies

Energy Value Units
SCF Done: -1851.17196882 Eh
Zero-point correction 0.383556 Eh
Thermal correction to Energy 0.415520 Eh
Thermal correction to Enthalpy 0.416464 Eh
Thermal correction to Gibbs Free Energy 0.315333 Eh
Sum of electronic and zero-point Energies -1850.788413 Eh
Sum of electronic and thermal Energies -1850.756449 Eh
Sum of electronic and thermal Enthalpies -1850.755505 Eh
Sum of electronic and thermal Free Energies -1850.856636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4294 8.9890 1.3709 10.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2946 -218.0964 -216.5944 -5.7918 7.4234 13.3290

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