GENERAL INFO

Title: 000001582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 5 O 13 P 3 S 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: -3101.18473150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9640 8.4053 -4.5446 9.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8434 -190.0379 -232.1916 4.7703 -9.4367 -9.7006

JOB |

Energies

Energy Value Units
SCF Done: -3101.18452688 Eh
Zero-point correction 0.337872 Eh
Thermal correction to Energy 0.373352 Eh
Thermal correction to Enthalpy 0.374296 Eh
Thermal correction to Gibbs Free Energy 0.271808 Eh
Sum of electronic and zero-point Energies -3100.846655 Eh
Sum of electronic and thermal Energies -3100.811175 Eh
Sum of electronic and thermal Enthalpies -3100.810230 Eh
Sum of electronic and thermal Free Energies -3100.912719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8035 7.7789 2.9407 9.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8759 -191.4696 -233.6278 -12.3265 -9.0947 -1.5084

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