GENERAL INFO

Title: 000097454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63038
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: -871.159065710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5711 2.7998 0.2005 3.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2415 -108.8590 -107.6121 -20.8023 2.2940 2.3964

JOB |

Energies

Energy Value Units
SCF Done: -871.159019329 Eh
Zero-point correction 0.252111 Eh
Thermal correction to Energy 0.267671 Eh
Thermal correction to Enthalpy 0.268616 Eh
Thermal correction to Gibbs Free Energy 0.208821 Eh
Sum of electronic and zero-point Energies -870.906908 Eh
Sum of electronic and thermal Energies -870.891348 Eh
Sum of electronic and thermal Enthalpies -870.890404 Eh
Sum of electronic and thermal Free Energies -870.950198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6282 -2.7484 -0.1702 3.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2770 -109.7937 -107.9760 20.6873 -2.4906 3.4153

Report data Creative Commons License
This HTML file Creative Commons License