GENERAL INFO

Title: 000122819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91768
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: -1043.22415871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3431 -8.1688 -1.3811 10.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8663 -146.7193 -128.8221 -32.0309 -8.7102 2.3164

JOB |

Energies

Energy Value Units
SCF Done: -1043.22422538 Eh
Zero-point correction 0.258979 Eh
Thermal correction to Energy 0.278667 Eh
Thermal correction to Enthalpy 0.279611 Eh
Thermal correction to Gibbs Free Energy 0.210405 Eh
Sum of electronic and zero-point Energies -1042.965246 Eh
Sum of electronic and thermal Energies -1042.945558 Eh
Sum of electronic and thermal Enthalpies -1042.944614 Eh
Sum of electronic and thermal Free Energies -1043.013820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0338 -8.4729 0.8248 10.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3565 -149.2369 -129.8424 31.8873 -4.5706 -2.0075

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