GENERAL INFO

Title: 000057273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 O 1
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: -623.843496397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 1.4414 2.6598 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1027 -83.3281 -81.6402 16.3956 -11.6621 0.5227

JOB |

Energies

Energy Value Units
SCF Done: -623.843493119 Eh
Zero-point correction 0.149350 Eh
Thermal correction to Energy 0.160858 Eh
Thermal correction to Enthalpy 0.161802 Eh
Thermal correction to Gibbs Free Energy 0.110873 Eh
Sum of electronic and zero-point Energies -623.694143 Eh
Sum of electronic and thermal Energies -623.682635 Eh
Sum of electronic and thermal Enthalpies -623.681691 Eh
Sum of electronic and thermal Free Energies -623.732620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2858 1.1778 -2.8122 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5650 -69.8060 -83.1105 -8.1938 -9.8370 3.8234

Report data Creative Commons License
This HTML file Creative Commons License