GENERAL INFO

Title: 000071329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 O 5 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: -2074.57917379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8995 3.0558 0.4022 10.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9812 -189.0179 -180.2116 -7.0497 -26.8973 -6.5100

JOB |

Energies

Energy Value Units
SCF Done: -2074.57902940 Eh
Zero-point correction 0.435867 Eh
Thermal correction to Energy 0.467431 Eh
Thermal correction to Enthalpy 0.468376 Eh
Thermal correction to Gibbs Free Energy 0.371339 Eh
Sum of electronic and zero-point Energies -2074.143163 Eh
Sum of electronic and thermal Energies -2074.111598 Eh
Sum of electronic and thermal Enthalpies -2074.110654 Eh
Sum of electronic and thermal Free Energies -2074.207690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3093 -1.0058 -0.4568 10.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6072 -188.9291 -184.2143 7.7925 26.6190 -12.9278

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