GENERAL INFO

Title: 000021780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -703.603128010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 -0.5954 2.9098 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0298 -85.7585 -95.9372 -1.9716 2.9890 -1.2670

JOB |

Energies

Energy Value Units
SCF Done: -703.603126901 Eh
Zero-point correction 0.228545 Eh
Thermal correction to Energy 0.243672 Eh
Thermal correction to Enthalpy 0.244616 Eh
Thermal correction to Gibbs Free Energy 0.184438 Eh
Sum of electronic and zero-point Energies -703.374582 Eh
Sum of electronic and thermal Energies -703.359455 Eh
Sum of electronic and thermal Enthalpies -703.358511 Eh
Sum of electronic and thermal Free Energies -703.418689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 0.5713 -2.9147 2.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0645 -85.7372 -96.0178 1.6604 -2.8518 -1.3730

Report data Creative Commons License
This HTML file Creative Commons License