GENERAL INFO

Title: 000070374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 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: -757.920207070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2723 1.9501 -3.3609 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6436 -94.1121 -93.7394 14.3131 -1.1445 2.5479

JOB |

Energies

Energy Value Units
SCF Done: -757.920153735 Eh
Zero-point correction 0.241342 Eh
Thermal correction to Energy 0.255652 Eh
Thermal correction to Enthalpy 0.256596 Eh
Thermal correction to Gibbs Free Energy 0.197564 Eh
Sum of electronic and zero-point Energies -757.678811 Eh
Sum of electronic and thermal Energies -757.664502 Eh
Sum of electronic and thermal Enthalpies -757.663558 Eh
Sum of electronic and thermal Free Energies -757.722589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3356 -2.6421 -2.8430 3.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9854 -95.8662 -92.4632 14.8338 -1.5032 -2.2253

Report data Creative Commons License
This HTML file Creative Commons License