GENERAL INFO

Title: 000291248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO3S2
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: -1811.70726277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1125 0.8686 0.4091 2.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0446 -158.2665 -150.6073 1.3649 -10.5489 1.9960

JOB |

Energies

Energy Value Units
SCF Done: -1811.70712720 Eh
Zero-point correction 0.358121 Eh
Thermal correction to Energy 0.383232 Eh
Thermal correction to Enthalpy 0.384177 Eh
Thermal correction to Gibbs Free Energy 0.297864 Eh
Sum of electronic and zero-point Energies -1811.349006 Eh
Sum of electronic and thermal Energies -1811.323895 Eh
Sum of electronic and thermal Enthalpies -1811.322951 Eh
Sum of electronic and thermal Free Energies -1811.409263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2119 -0.5826 -0.3887 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2047 -157.7440 -151.0090 -2.5831 10.5428 0.4520

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