GENERAL INFO

Title: 000289291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O6S
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: -1672.16237423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0859 -3.2458 5.0706 7.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0704 -141.1134 -171.8301 -0.2084 13.6579 0.9084

JOB |

Energies

Energy Value Units
SCF Done: -1672.16232350 Eh
Zero-point correction 0.366005 Eh
Thermal correction to Energy 0.392971 Eh
Thermal correction to Enthalpy 0.393915 Eh
Thermal correction to Gibbs Free Energy 0.305291 Eh
Sum of electronic and zero-point Energies -1671.796318 Eh
Sum of electronic and thermal Energies -1671.769353 Eh
Sum of electronic and thermal Enthalpies -1671.768408 Eh
Sum of electronic and thermal Free Energies -1671.857032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4215 -3.8867 -4.2765 7.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3820 -141.8506 -169.9372 5.2222 12.7568 -7.4496

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