GENERAL INFO

Title: 000151570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1043.09423435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1519 9.4380 2.9588 11.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9510 -129.0671 -123.8396 20.8750 9.1439 2.4773

JOB |

Energies

Energy Value Units
SCF Done: -1043.09427423 Eh
Zero-point correction 0.255486 Eh
Thermal correction to Energy 0.275564 Eh
Thermal correction to Enthalpy 0.276508 Eh
Thermal correction to Gibbs Free Energy 0.203508 Eh
Sum of electronic and zero-point Energies -1042.838788 Eh
Sum of electronic and thermal Energies -1042.818711 Eh
Sum of electronic and thermal Enthalpies -1042.817766 Eh
Sum of electronic and thermal Free Energies -1042.890767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0735 -9.5754 2.6652 11.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6287 -124.7994 -128.3677 -21.6254 4.5267 4.2474

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