GENERAL INFO

Title: 000209313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -908.217973292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8551 0.7704 -0.0222 1.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7280 -101.5188 -105.7024 4.3016 2.6144 -1.4850

JOB |

Energies

Energy Value Units
SCF Done: -908.217941828 Eh
Zero-point correction 0.246020 Eh
Thermal correction to Energy 0.264275 Eh
Thermal correction to Enthalpy 0.265220 Eh
Thermal correction to Gibbs Free Energy 0.198892 Eh
Sum of electronic and zero-point Energies -907.971922 Eh
Sum of electronic and thermal Energies -907.953666 Eh
Sum of electronic and thermal Enthalpies -907.952722 Eh
Sum of electronic and thermal Free Energies -908.019050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8185 -0.8067 0.0651 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5742 -101.6021 -105.9732 4.9123 -3.0504 1.1174

Report data Creative Commons License
This HTML file Creative Commons License