GENERAL INFO

Title: 000099984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 7 O 8
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: -1717.20944300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9180 -0.6675 1.8146 2.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2167 -198.9396 -211.2149 10.1307 -38.1141 -25.3605

JOB |

Energies

Energy Value Units
SCF Done: -1717.20943979 Eh
Zero-point correction 0.363466 Eh
Thermal correction to Energy 0.394360 Eh
Thermal correction to Enthalpy 0.395304 Eh
Thermal correction to Gibbs Free Energy 0.294057 Eh
Sum of electronic and zero-point Energies -1716.845974 Eh
Sum of electronic and thermal Energies -1716.815080 Eh
Sum of electronic and thermal Enthalpies -1716.814136 Eh
Sum of electronic and thermal Free Energies -1716.915383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9002 0.6618 -1.8351 2.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0144 -198.9056 -211.9731 -10.4674 38.0527 -25.3791

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