GENERAL INFO

Title: 000129176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 3 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: -1827.71722346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 -1.9295 3.3384 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5405 -160.5990 -165.6659 22.2431 -2.6131 0.8667

JOB |

Energies

Energy Value Units
SCF Done: -1827.71716744 Eh
Zero-point correction 0.346116 Eh
Thermal correction to Energy 0.372061 Eh
Thermal correction to Enthalpy 0.373005 Eh
Thermal correction to Gibbs Free Energy 0.283746 Eh
Sum of electronic and zero-point Energies -1827.371051 Eh
Sum of electronic and thermal Energies -1827.345106 Eh
Sum of electronic and thermal Enthalpies -1827.344162 Eh
Sum of electronic and thermal Free Energies -1827.433421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9628 1.4421 -3.5642 3.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3794 -157.9015 -164.4986 -22.0345 4.7294 -0.7445

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