GENERAL INFO

Title: 000036458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -873.757497279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 -0.9022 -1.9020 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4344 -111.2671 -107.4844 -1.3555 8.6094 11.9504

JOB |

Energies

Energy Value Units
SCF Done: -873.757384619 Eh
Zero-point correction 0.307103 Eh
Thermal correction to Energy 0.325930 Eh
Thermal correction to Enthalpy 0.326874 Eh
Thermal correction to Gibbs Free Energy 0.260872 Eh
Sum of electronic and zero-point Energies -873.450281 Eh
Sum of electronic and thermal Energies -873.431455 Eh
Sum of electronic and thermal Enthalpies -873.430511 Eh
Sum of electronic and thermal Free Energies -873.496513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8499 0.9921 -1.6900 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2647 -106.8990 -108.4357 4.9897 -9.8284 -14.5687

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