GENERAL INFO

Title: 000233601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O3
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: -890.743271451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4689 -5.1440 0.0009 9.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2119 -96.1140 -114.9654 -1.2792 0.0063 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -890.743274285 Eh
Zero-point correction 0.222833 Eh
Thermal correction to Energy 0.238867 Eh
Thermal correction to Enthalpy 0.239811 Eh
Thermal correction to Gibbs Free Energy 0.176949 Eh
Sum of electronic and zero-point Energies -890.520442 Eh
Sum of electronic and thermal Energies -890.504407 Eh
Sum of electronic and thermal Enthalpies -890.503463 Eh
Sum of electronic and thermal Free Energies -890.566325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4620 -5.1540 0.0009 9.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3060 -96.1280 -114.9655 -1.0424 0.0069 0.0015

Report data Creative Commons License
This HTML file Creative Commons License