GENERAL INFO

Title: 000160920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 5
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: -930.491835816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3137 -2.4961 2.4446 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2929 -102.7635 -99.7160 6.9591 -0.2471 -1.2595

JOB |

Energies

Energy Value Units
SCF Done: -930.491753090 Eh
Zero-point correction 0.279586 Eh
Thermal correction to Energy 0.299118 Eh
Thermal correction to Enthalpy 0.300062 Eh
Thermal correction to Gibbs Free Energy 0.225666 Eh
Sum of electronic and zero-point Energies -930.212167 Eh
Sum of electronic and thermal Energies -930.192635 Eh
Sum of electronic and thermal Enthalpies -930.191691 Eh
Sum of electronic and thermal Free Energies -930.266087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3826 -2.1028 2.7819 3.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4950 -103.8990 -100.3125 7.8697 -0.7565 -0.5127

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