GENERAL INFO

Title: 000161545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 2
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: -646.182966960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5058 -0.3311 1.1909 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4463 -74.3339 -88.0309 -3.6372 -4.2557 0.8027

JOB |

Energies

Energy Value Units
SCF Done: -646.182943477 Eh
Zero-point correction 0.184349 Eh
Thermal correction to Energy 0.196338 Eh
Thermal correction to Enthalpy 0.197283 Eh
Thermal correction to Gibbs Free Energy 0.144170 Eh
Sum of electronic and zero-point Energies -645.998594 Eh
Sum of electronic and thermal Energies -645.986605 Eh
Sum of electronic and thermal Enthalpies -645.985661 Eh
Sum of electronic and thermal Free Energies -646.038773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5310 -0.4469 -1.1182 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1259 -74.7042 -87.4234 3.1204 -4.8896 -2.2407

Report data Creative Commons License
This HTML file Creative Commons License