GENERAL INFO

Title: 000157473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95040
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: -1043.20396299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8633 5.8384 1.1911 6.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9516 -132.8056 -126.5727 -19.8677 5.5050 -0.5030

JOB |

Energies

Energy Value Units
SCF Done: -1043.20396280 Eh
Zero-point correction 0.261197 Eh
Thermal correction to Energy 0.279984 Eh
Thermal correction to Enthalpy 0.280928 Eh
Thermal correction to Gibbs Free Energy 0.212695 Eh
Sum of electronic and zero-point Energies -1042.942766 Eh
Sum of electronic and thermal Energies -1042.923979 Eh
Sum of electronic and thermal Enthalpies -1042.923034 Eh
Sum of electronic and thermal Free Energies -1042.991268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7684 5.7984 1.4274 6.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4752 -132.7836 -126.6996 -20.9011 4.4947 -0.6621

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