GENERAL INFO

Title: 000194814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 6 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: -1542.20446562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9101 0.6077 0.8745 1.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8339 -144.3770 -158.4028 3.5521 -15.8057 -14.4335

JOB |

Energies

Energy Value Units
SCF Done: -1542.20443535 Eh
Zero-point correction 0.362422 Eh
Thermal correction to Energy 0.388483 Eh
Thermal correction to Enthalpy 0.389427 Eh
Thermal correction to Gibbs Free Energy 0.301047 Eh
Sum of electronic and zero-point Energies -1541.842013 Eh
Sum of electronic and thermal Energies -1541.815953 Eh
Sum of electronic and thermal Enthalpies -1541.815008 Eh
Sum of electronic and thermal Free Energies -1541.903388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8810 -0.0132 1.0910 1.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3856 -134.5520 -166.9378 11.3918 -11.6901 0.2070

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