GENERAL INFO

Title: 000198905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119114
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: -627.988247321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8410 0.0993 0.3961 5.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8996 -62.1403 -75.8319 0.0052 3.5142 1.3341

JOB |

Energies

Energy Value Units
SCF Done: -627.988187100 Eh
Zero-point correction 0.242362 Eh
Thermal correction to Energy 0.257287 Eh
Thermal correction to Enthalpy 0.258231 Eh
Thermal correction to Gibbs Free Energy 0.198421 Eh
Sum of electronic and zero-point Energies -627.745825 Eh
Sum of electronic and thermal Energies -627.730900 Eh
Sum of electronic and thermal Enthalpies -627.729956 Eh
Sum of electronic and thermal Free Energies -627.789766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0432 -0.0107 0.1463 5.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4344 -62.4539 -75.8233 0.2507 2.7296 -2.4475

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