GENERAL INFO

Title: 000253158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O4
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: -855.376655579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9613 -1.0581 -1.5938 6.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7013 -105.2232 -102.4684 -7.4385 5.6421 -1.9115

JOB |

Energies

Energy Value Units
SCF Done: -855.376644773 Eh
Zero-point correction 0.276149 Eh
Thermal correction to Energy 0.294435 Eh
Thermal correction to Enthalpy 0.295379 Eh
Thermal correction to Gibbs Free Energy 0.228095 Eh
Sum of electronic and zero-point Energies -855.100495 Eh
Sum of electronic and thermal Energies -855.082210 Eh
Sum of electronic and thermal Enthalpies -855.081266 Eh
Sum of electronic and thermal Free Energies -855.148550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9241 1.8850 0.7394 6.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7466 -101.8324 -101.4606 -4.8421 -3.6550 3.1980

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