GENERAL INFO

Title: 000198689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -962.342979661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9118 -1.6864 -2.8920 6.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1438 -114.5212 -116.3032 20.5587 -6.6988 -1.2142

JOB |

Energies

Energy Value Units
SCF Done: -962.342972303 Eh
Zero-point correction 0.243651 Eh
Thermal correction to Energy 0.260965 Eh
Thermal correction to Enthalpy 0.261909 Eh
Thermal correction to Gibbs Free Energy 0.197357 Eh
Sum of electronic and zero-point Energies -962.099321 Eh
Sum of electronic and thermal Energies -962.082007 Eh
Sum of electronic and thermal Enthalpies -962.081063 Eh
Sum of electronic and thermal Free Energies -962.145615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1863 -2.5045 -1.2728 6.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0974 -116.6651 -122.3095 -0.3367 -11.0320 3.6759

Report data Creative Commons License
This HTML file Creative Commons License