GENERAL INFO

Title: 000072227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 4
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: -1082.47616208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9393 3.5672 2.3539 4.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8461 -134.1189 -139.0021 -17.4184 -9.9636 8.6150

JOB |

Energies

Energy Value Units
SCF Done: -1082.47612615 Eh
Zero-point correction 0.287656 Eh
Thermal correction to Energy 0.307774 Eh
Thermal correction to Enthalpy 0.308718 Eh
Thermal correction to Gibbs Free Energy 0.235691 Eh
Sum of electronic and zero-point Energies -1082.188470 Eh
Sum of electronic and thermal Energies -1082.168352 Eh
Sum of electronic and thermal Enthalpies -1082.167408 Eh
Sum of electronic and thermal Free Energies -1082.240436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7998 3.0263 3.0584 4.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3604 -139.8484 -135.0601 -13.1796 -12.7829 7.9804

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