GENERAL INFO

Title: 000166777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -777.771469605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0584 4.6510 -0.5578 10.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2362 -89.9051 -95.8048 -4.7797 -1.4479 -2.0674

JOB |

Energies

Energy Value Units
SCF Done: -777.771491938 Eh
Zero-point correction 0.226700 Eh
Thermal correction to Energy 0.242482 Eh
Thermal correction to Enthalpy 0.243427 Eh
Thermal correction to Gibbs Free Energy 0.180703 Eh
Sum of electronic and zero-point Energies -777.544792 Eh
Sum of electronic and thermal Energies -777.529010 Eh
Sum of electronic and thermal Enthalpies -777.528065 Eh
Sum of electronic and thermal Free Energies -777.590789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0986 4.4949 -1.0066 10.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6213 -90.3798 -95.5219 -4.4393 -1.4602 -2.5515

Report data Creative Commons License
This HTML file Creative Commons License