GENERAL INFO

Title: 000094432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 5 O 6 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: -2121.12921426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2785 3.2046 0.1219 12.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7137 -175.6965 -184.0998 4.2466 8.5336 -1.5264

JOB |

Energies

Energy Value Units
SCF Done: -2121.12919275 Eh
Zero-point correction 0.350143 Eh
Thermal correction to Energy 0.377099 Eh
Thermal correction to Enthalpy 0.378043 Eh
Thermal correction to Gibbs Free Energy 0.291028 Eh
Sum of electronic and zero-point Energies -2120.779050 Eh
Sum of electronic and thermal Energies -2120.752094 Eh
Sum of electronic and thermal Enthalpies -2120.751150 Eh
Sum of electronic and thermal Free Energies -2120.838164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1952 3.4586 0.5810 12.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4508 -175.2451 -184.2967 2.9287 8.2141 -0.2704

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