GENERAL INFO

Title: 000004201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 1
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: -700.029414128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2077 1.3827 0.6775 4.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5896 -71.0987 -91.8410 0.5042 0.0507 4.7206

JOB |

Energies

Energy Value Units
SCF Done: -700.029399081 Eh
Zero-point correction 0.248611 Eh
Thermal correction to Energy 0.261644 Eh
Thermal correction to Enthalpy 0.262588 Eh
Thermal correction to Gibbs Free Energy 0.209844 Eh
Sum of electronic and zero-point Energies -699.780788 Eh
Sum of electronic and thermal Energies -699.767755 Eh
Sum of electronic and thermal Enthalpies -699.766811 Eh
Sum of electronic and thermal Free Energies -699.819555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1068 -1.7509 0.3858 4.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8188 -70.6179 -92.8340 -1.6881 -0.0414 -0.4175

Report data Creative Commons License
This HTML file Creative Commons License