GENERAL INFO

Title: 000097209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 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: -1136.60342860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1597 -0.0739 -0.0003 6.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4531 -137.5981 -140.4672 6.0020 -0.0132 -0.0430

JOB |

Energies

Energy Value Units
SCF Done: -1136.60342875 Eh
Zero-point correction 0.282789 Eh
Thermal correction to Energy 0.302959 Eh
Thermal correction to Enthalpy 0.303904 Eh
Thermal correction to Gibbs Free Energy 0.232196 Eh
Sum of electronic and zero-point Energies -1136.320640 Eh
Sum of electronic and thermal Energies -1136.300469 Eh
Sum of electronic and thermal Enthalpies -1136.299525 Eh
Sum of electronic and thermal Free Energies -1136.371233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1596 -0.0819 -0.0108 6.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6845 -137.5856 -140.4675 5.8683 0.0597 -0.0148

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