GENERAL INFO

Title: 000058045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -871.071118704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0223 2.6836 1.6534 6.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5281 -103.2538 -108.1830 0.3888 -7.6876 -0.1961

JOB |

Energies

Energy Value Units
SCF Done: -871.071163060 Eh
Zero-point correction 0.243759 Eh
Thermal correction to Energy 0.262673 Eh
Thermal correction to Enthalpy 0.263617 Eh
Thermal correction to Gibbs Free Energy 0.194198 Eh
Sum of electronic and zero-point Energies -870.827404 Eh
Sum of electronic and thermal Energies -870.808490 Eh
Sum of electronic and thermal Enthalpies -870.807546 Eh
Sum of electronic and thermal Free Energies -870.876965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0365 3.0689 0.5855 6.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0585 -105.9315 -105.9451 5.5108 -5.3610 1.6585

Report data Creative Commons License
This HTML file Creative Commons License