GENERAL INFO

Title: 000096101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1060.32291309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0824 -1.8509 0.4694 9.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5789 -116.1463 -127.5204 -15.0997 5.9378 2.0567

JOB |

Energies

Energy Value Units
SCF Done: -1060.32292149 Eh
Zero-point correction 0.267119 Eh
Thermal correction to Energy 0.287705 Eh
Thermal correction to Enthalpy 0.288650 Eh
Thermal correction to Gibbs Free Energy 0.215569 Eh
Sum of electronic and zero-point Energies -1060.055803 Eh
Sum of electronic and thermal Energies -1060.035216 Eh
Sum of electronic and thermal Enthalpies -1060.034272 Eh
Sum of electronic and thermal Free Energies -1060.107353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0514 -2.0335 -0.2756 9.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0415 -116.8467 -127.1539 16.1926 4.5343 -2.5701

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