GENERAL INFO

Title: 000163911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -1118.83059215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5253 5.9452 2.1356 6.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7200 -127.9502 -120.4480 3.3426 21.3364 -0.8869

JOB |

Energies

Energy Value Units
SCF Done: -1118.83074787 Eh
Zero-point correction 0.295378 Eh
Thermal correction to Energy 0.314882 Eh
Thermal correction to Enthalpy 0.315827 Eh
Thermal correction to Gibbs Free Energy 0.251446 Eh
Sum of electronic and zero-point Energies -1118.535370 Eh
Sum of electronic and thermal Energies -1118.515865 Eh
Sum of electronic and thermal Enthalpies -1118.514921 Eh
Sum of electronic and thermal Free Energies -1118.579302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3596 -6.2112 -1.4615 6.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8047 -128.1809 -121.9859 -5.5929 -20.1022 -0.4235

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