GENERAL INFO

Title: 000003863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 O 2
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: -628.946690023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4754 0.8330 -0.8369 1.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6927 -75.3265 -75.6429 -9.4381 7.0176 7.6992

JOB |

Energies

Energy Value Units
SCF Done: -628.946695445 Eh
Zero-point correction 0.253582 Eh
Thermal correction to Energy 0.269896 Eh
Thermal correction to Enthalpy 0.270840 Eh
Thermal correction to Gibbs Free Energy 0.207378 Eh
Sum of electronic and zero-point Energies -628.693113 Eh
Sum of electronic and thermal Energies -628.676799 Eh
Sum of electronic and thermal Enthalpies -628.675855 Eh
Sum of electronic and thermal Free Energies -628.739317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5820 -1.0782 -0.3451 1.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6271 -79.5682 -69.1991 -12.1915 -2.1070 -3.8638

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