GENERAL INFO

Title: 000072599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 S 3
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: -2039.48560410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1808 -1.4698 -4.3171 4.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7570 -157.0315 -166.7069 -2.6052 4.2647 -15.5270

JOB |

Energies

Energy Value Units
SCF Done: -2039.48554614 Eh
Zero-point correction 0.364731 Eh
Thermal correction to Energy 0.389230 Eh
Thermal correction to Enthalpy 0.390174 Eh
Thermal correction to Gibbs Free Energy 0.307006 Eh
Sum of electronic and zero-point Energies -2039.120815 Eh
Sum of electronic and thermal Energies -2039.096316 Eh
Sum of electronic and thermal Enthalpies -2039.095372 Eh
Sum of electronic and thermal Free Energies -2039.178541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7869 4.1622 0.5475 4.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7213 -171.5087 -157.3784 -2.8107 -5.9039 -7.2646

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