GENERAL INFO

Title: 000245029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O4
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: -800.018091423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.2244 0.0000 1.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2292 -89.6200 -93.0470 0.0072 -14.8404 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -800.018067489 Eh
Zero-point correction 0.256955 Eh
Thermal correction to Energy 0.274608 Eh
Thermal correction to Enthalpy 0.275552 Eh
Thermal correction to Gibbs Free Energy 0.208234 Eh
Sum of electronic and zero-point Energies -799.761113 Eh
Sum of electronic and thermal Energies -799.743460 Eh
Sum of electronic and thermal Enthalpies -799.742515 Eh
Sum of electronic and thermal Free Energies -799.809834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2240 -0.0002 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7457 -89.6138 -98.5324 -0.0024 -18.8600 -0.0012

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