GENERAL INFO

Title: 000191983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 6 O 8 P 1 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: -2287.40270068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1317 2.3654 4.8914 6.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0323 -213.2141 -211.6229 -6.1139 -9.2520 -17.6112

JOB |

Energies

Energy Value Units
SCF Done: -2287.40251176 Eh
Zero-point correction 0.344877 Eh
Thermal correction to Energy 0.374861 Eh
Thermal correction to Enthalpy 0.375806 Eh
Thermal correction to Gibbs Free Energy 0.279164 Eh
Sum of electronic and zero-point Energies -2287.057635 Eh
Sum of electronic and thermal Energies -2287.027650 Eh
Sum of electronic and thermal Enthalpies -2287.026706 Eh
Sum of electronic and thermal Free Energies -2287.123348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1796 2.4853 -1.4908 6.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2780 -206.0314 -203.4308 9.6621 -0.5466 -8.5948

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