GENERAL INFO

Title: 000191502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 3 O 8 P 1
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: -1535.75649901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4282 -3.0998 -5.6238 6.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3658 -111.3973 -152.8576 15.1493 21.5140 17.5293

JOB |

Energies

Energy Value Units
SCF Done: -1535.75652957 Eh
Zero-point correction 0.308503 Eh
Thermal correction to Energy 0.332566 Eh
Thermal correction to Enthalpy 0.333510 Eh
Thermal correction to Gibbs Free Energy 0.254185 Eh
Sum of electronic and zero-point Energies -1535.448027 Eh
Sum of electronic and thermal Energies -1535.423963 Eh
Sum of electronic and thermal Enthalpies -1535.423019 Eh
Sum of electronic and thermal Free Energies -1535.502345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7674 3.8102 4.2931 6.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9997 -105.4680 -150.8648 -11.0449 -10.7247 14.7694

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