GENERAL INFO

Title: 000101378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 6 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: -981.870918510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 3.2263 -0.8294 3.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0841 -117.8420 -116.3245 -0.0899 0.1860 -21.1126

JOB |

Energies

Energy Value Units
SCF Done: -981.870922021 Eh
Zero-point correction 0.293156 Eh
Thermal correction to Energy 0.314863 Eh
Thermal correction to Enthalpy 0.315807 Eh
Thermal correction to Gibbs Free Energy 0.236061 Eh
Sum of electronic and zero-point Energies -981.577766 Eh
Sum of electronic and thermal Energies -981.556059 Eh
Sum of electronic and thermal Enthalpies -981.555115 Eh
Sum of electronic and thermal Free Energies -981.634861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -3.2395 -0.7767 3.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0864 -117.2805 -116.9911 -0.1677 0.0579 21.1556

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