GENERAL INFO

Title: 000272453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O7
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: -1307.77950199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5657 -6.3363 3.2345 9.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2272 -126.8958 -160.4349 -6.5095 -17.1930 3.7705

JOB |

Energies

Energy Value Units
SCF Done: -1307.77948236 Eh
Zero-point correction 0.298358 Eh
Thermal correction to Energy 0.322134 Eh
Thermal correction to Enthalpy 0.323078 Eh
Thermal correction to Gibbs Free Energy 0.241769 Eh
Sum of electronic and zero-point Energies -1307.481124 Eh
Sum of electronic and thermal Energies -1307.457348 Eh
Sum of electronic and thermal Enthalpies -1307.456404 Eh
Sum of electronic and thermal Free Energies -1307.537713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4513 5.9652 -4.0351 9.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6505 -127.2425 -157.6637 5.4735 13.6155 3.7857

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