GENERAL INFO

Title: 000260788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O3
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: -724.986384658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2305 0.0139 0.1461 1.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2092 -99.8942 -98.1252 -0.1646 -3.1530 0.1216

JOB |

Energies

Energy Value Units
SCF Done: -724.986297278 Eh
Zero-point correction 0.255835 Eh
Thermal correction to Energy 0.271779 Eh
Thermal correction to Enthalpy 0.272723 Eh
Thermal correction to Gibbs Free Energy 0.209509 Eh
Sum of electronic and zero-point Energies -724.730463 Eh
Sum of electronic and thermal Energies -724.714518 Eh
Sum of electronic and thermal Enthalpies -724.713574 Eh
Sum of electronic and thermal Free Energies -724.776788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2204 -0.2144 0.0038 1.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3376 -98.4563 -99.8982 2.7662 -0.1247 -0.0831

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