GENERAL INFO

Title: 000102216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 4
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: -906.995102314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4776 4.0578 -0.4948 9.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8505 -115.4151 -110.2995 10.1590 7.1665 -2.4860

JOB |

Energies

Energy Value Units
SCF Done: -906.995111350 Eh
Zero-point correction 0.225536 Eh
Thermal correction to Energy 0.241377 Eh
Thermal correction to Enthalpy 0.242321 Eh
Thermal correction to Gibbs Free Energy 0.179975 Eh
Sum of electronic and zero-point Energies -906.769575 Eh
Sum of electronic and thermal Energies -906.753734 Eh
Sum of electronic and thermal Enthalpies -906.752790 Eh
Sum of electronic and thermal Free Energies -906.815136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5051 3.9733 -0.6774 9.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3714 -115.9127 -110.4181 9.1920 6.9363 -2.6566

Report data Creative Commons License
This HTML file Creative Commons License