GENERAL INFO

Title: 000176490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 4
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: -818.485570220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 -0.5553 -3.4149 3.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8355 -95.8447 -92.9477 -7.7786 3.7752 3.2227

JOB |

Energies

Energy Value Units
SCF Done: -818.485594646 Eh
Zero-point correction 0.290657 Eh
Thermal correction to Energy 0.309453 Eh
Thermal correction to Enthalpy 0.310398 Eh
Thermal correction to Gibbs Free Energy 0.240369 Eh
Sum of electronic and zero-point Energies -818.194938 Eh
Sum of electronic and thermal Energies -818.176141 Eh
Sum of electronic and thermal Enthalpies -818.175197 Eh
Sum of electronic and thermal Free Energies -818.245225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2427 -3.0938 -1.5551 3.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3513 -90.9458 -97.3224 -1.3869 8.9707 0.3253

Report data Creative Commons License
This HTML file Creative Commons License