GENERAL INFO

Title: 000198897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -628.000885151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3435 0.6783 1.9292 6.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3662 -61.2304 -74.5672 -5.6743 -5.5207 2.7752

JOB |

Energies

Energy Value Units
SCF Done: -628.000870557 Eh
Zero-point correction 0.241217 Eh
Thermal correction to Energy 0.257052 Eh
Thermal correction to Enthalpy 0.257996 Eh
Thermal correction to Gibbs Free Energy 0.194721 Eh
Sum of electronic and zero-point Energies -627.759653 Eh
Sum of electronic and thermal Energies -627.743818 Eh
Sum of electronic and thermal Enthalpies -627.742874 Eh
Sum of electronic and thermal Free Energies -627.806150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6870 1.0560 2.1018 6.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0196 -62.5168 -73.9922 -5.4735 -6.1022 2.2904

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