GENERAL INFO

Title: 000035957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 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: -815.625470428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 -2.0805 -0.9439 2.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6677 -86.6416 -103.5662 2.3719 6.2251 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -815.625469413 Eh
Zero-point correction 0.298502 Eh
Thermal correction to Energy 0.317987 Eh
Thermal correction to Enthalpy 0.318931 Eh
Thermal correction to Gibbs Free Energy 0.247019 Eh
Sum of electronic and zero-point Energies -815.326967 Eh
Sum of electronic and thermal Energies -815.307483 Eh
Sum of electronic and thermal Enthalpies -815.306539 Eh
Sum of electronic and thermal Free Energies -815.378450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9624 2.0639 -0.9681 2.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6185 -86.7966 -103.5285 2.2524 -6.2912 -0.1951

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