GENERAL INFO

Title: 000250656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O7S
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: -1694.53704170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0050 -5.7563 2.5562 6.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7678 -160.6595 -166.4620 -16.3333 -13.6097 -6.5874

JOB |

Energies

Energy Value Units
SCF Done: -1694.53700317 Eh
Zero-point correction 0.396784 Eh
Thermal correction to Energy 0.426484 Eh
Thermal correction to Enthalpy 0.427428 Eh
Thermal correction to Gibbs Free Energy 0.330248 Eh
Sum of electronic and zero-point Energies -1694.140219 Eh
Sum of electronic and thermal Energies -1694.110520 Eh
Sum of electronic and thermal Enthalpies -1694.109575 Eh
Sum of electronic and thermal Free Energies -1694.206755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6567 6.1928 -1.3742 6.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4511 -153.0255 -168.2419 -2.6605 20.1390 -6.3911

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