GENERAL INFO

Title: 000085793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1006.40664127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8860 4.4796 -0.5847 6.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2050 -126.7394 -119.7313 -12.6625 1.4535 -9.9058

JOB |

Energies

Energy Value Units
SCF Done: -1006.40664806 Eh
Zero-point correction 0.277388 Eh
Thermal correction to Energy 0.295835 Eh
Thermal correction to Enthalpy 0.296779 Eh
Thermal correction to Gibbs Free Energy 0.227297 Eh
Sum of electronic and zero-point Energies -1006.129260 Eh
Sum of electronic and thermal Energies -1006.110813 Eh
Sum of electronic and thermal Enthalpies -1006.109869 Eh
Sum of electronic and thermal Free Energies -1006.179351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7546 4.5355 -1.0501 6.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7706 -128.5625 -119.2686 -13.1239 2.4366 -8.6951

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