GENERAL INFO

Title: 000097542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1078.91856178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5996 2.3049 2.6576 3.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8804 -125.2509 -119.0524 -19.7615 -5.8143 -0.7880

JOB |

Energies

Energy Value Units
SCF Done: -1078.91858037 Eh
Zero-point correction 0.232808 Eh
Thermal correction to Energy 0.252036 Eh
Thermal correction to Enthalpy 0.252980 Eh
Thermal correction to Gibbs Free Energy 0.179726 Eh
Sum of electronic and zero-point Energies -1078.685773 Eh
Sum of electronic and thermal Energies -1078.666545 Eh
Sum of electronic and thermal Enthalpies -1078.665600 Eh
Sum of electronic and thermal Free Energies -1078.738854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 3.3822 -1.1218 3.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8842 -119.5658 -123.9129 -9.8454 15.3704 2.6057

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