GENERAL INFO

Title: 000094674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 5
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: -1080.19548431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6682 -1.1913 -0.4584 6.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8407 -126.6679 -128.0400 2.6978 -0.7694 3.7359

JOB |

Energies

Energy Value Units
SCF Done: -1080.19548340 Eh
Zero-point correction 0.257217 Eh
Thermal correction to Energy 0.277029 Eh
Thermal correction to Enthalpy 0.277973 Eh
Thermal correction to Gibbs Free Energy 0.205186 Eh
Sum of electronic and zero-point Energies -1079.938266 Eh
Sum of electronic and thermal Energies -1079.918455 Eh
Sum of electronic and thermal Enthalpies -1079.917511 Eh
Sum of electronic and thermal Free Energies -1079.990297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6519 1.2745 -0.4717 6.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1037 -127.1344 -127.8546 3.3487 0.6780 -3.7428

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