GENERAL INFO

Title: 000211653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3S2
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: -1772.40991926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3620 4.7405 0.5981 4.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6798 -163.1090 -155.7192 8.6314 -1.9137 0.6332

JOB |

Energies

Energy Value Units
SCF Done: -1772.40975050 Eh
Zero-point correction 0.331358 Eh
Thermal correction to Energy 0.354937 Eh
Thermal correction to Enthalpy 0.355881 Eh
Thermal correction to Gibbs Free Energy 0.276293 Eh
Sum of electronic and zero-point Energies -1772.078393 Eh
Sum of electronic and thermal Energies -1772.054814 Eh
Sum of electronic and thermal Enthalpies -1772.053870 Eh
Sum of electronic and thermal Free Energies -1772.133457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2627 4.3854 0.5739 4.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2770 -157.2865 -155.7228 9.8017 -2.2803 0.2867

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