GENERAL INFO

Title: 000066120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 3
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: -833.144354160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8859 -1.6686 1.5680 4.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5966 -98.3044 -103.8039 9.9125 5.1686 -2.6287

JOB |

Energies

Energy Value Units
SCF Done: -833.144353306 Eh
Zero-point correction 0.243594 Eh
Thermal correction to Energy 0.259607 Eh
Thermal correction to Enthalpy 0.260552 Eh
Thermal correction to Gibbs Free Energy 0.200020 Eh
Sum of electronic and zero-point Energies -832.900759 Eh
Sum of electronic and thermal Energies -832.884746 Eh
Sum of electronic and thermal Enthalpies -832.883802 Eh
Sum of electronic and thermal Free Energies -832.944334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8854 -1.6798 -1.5571 4.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7754 -98.3609 -103.7081 -10.0140 4.9515 2.5565

Report data Creative Commons License
This HTML file Creative Commons License