GENERAL INFO

Title: 000259586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N3O4
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: -856.586034141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1919 3.1489 0.8266 3.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7861 -100.9485 -100.3085 3.0076 8.4709 -1.4380

JOB |

Energies

Energy Value Units
SCF Done: -856.586029732 Eh
Zero-point correction 0.296462 Eh
Thermal correction to Energy 0.315809 Eh
Thermal correction to Enthalpy 0.316754 Eh
Thermal correction to Gibbs Free Energy 0.245702 Eh
Sum of electronic and zero-point Energies -856.289568 Eh
Sum of electronic and thermal Energies -856.270220 Eh
Sum of electronic and thermal Enthalpies -856.269276 Eh
Sum of electronic and thermal Free Energies -856.340328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7128 2.8334 -0.1181 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7297 -103.8712 -102.4628 -6.8607 10.2453 3.7395

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