GENERAL INFO

Title: 000029957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 7 S 2
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: -2146.75727092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4188 7.8246 3.4329 8.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7168 -178.2557 -195.2312 2.3971 -2.4179 -1.0880

JOB |

Energies

Energy Value Units
SCF Done: -2146.75704138 Eh
Zero-point correction 0.394084 Eh
Thermal correction to Energy 0.425371 Eh
Thermal correction to Enthalpy 0.426316 Eh
Thermal correction to Gibbs Free Energy 0.326722 Eh
Sum of electronic and zero-point Energies -2146.362957 Eh
Sum of electronic and thermal Energies -2146.331670 Eh
Sum of electronic and thermal Enthalpies -2146.330726 Eh
Sum of electronic and thermal Free Energies -2146.430320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7675 -8.0495 -3.1017 8.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8298 -184.0676 -187.2086 -2.4991 4.4176 7.0652

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