GENERAL INFO

Title: 000162719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 O 7
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: -1081.92128472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8270 2.0439 1.7197 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7495 -121.6041 -117.1120 -10.5608 -2.1082 2.0201

JOB |

Energies

Energy Value Units
SCF Done: -1081.92135243 Eh
Zero-point correction 0.308729 Eh
Thermal correction to Energy 0.330604 Eh
Thermal correction to Enthalpy 0.331548 Eh
Thermal correction to Gibbs Free Energy 0.256781 Eh
Sum of electronic and zero-point Energies -1081.612624 Eh
Sum of electronic and thermal Energies -1081.590749 Eh
Sum of electronic and thermal Enthalpies -1081.589805 Eh
Sum of electronic and thermal Free Energies -1081.664571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9316 1.6269 -1.9714 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9979 -121.5610 -116.7631 9.4677 -3.3841 -1.2947

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