GENERAL INFO

Title: 000148596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -870.148720344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0495 -2.0739 -1.9453 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3117 -107.2145 -102.0255 20.7563 3.8041 2.1462

JOB |

Energies

Energy Value Units
SCF Done: -870.148682051 Eh
Zero-point correction 0.242087 Eh
Thermal correction to Energy 0.258363 Eh
Thermal correction to Enthalpy 0.259307 Eh
Thermal correction to Gibbs Free Energy 0.197324 Eh
Sum of electronic and zero-point Energies -869.906595 Eh
Sum of electronic and thermal Energies -869.890319 Eh
Sum of electronic and thermal Enthalpies -869.889375 Eh
Sum of electronic and thermal Free Energies -869.951358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9606 1.9207 2.1803 3.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8833 -108.0067 -102.4204 -20.5208 -5.4876 0.6880

Report data Creative Commons License
This HTML file Creative Commons License