GENERAL INFO

Title: 000060831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1887.09109044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5199 -2.0333 -2.0921 11.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3315 -132.7461 -156.8762 15.3660 13.4029 -0.3945

JOB |

Energies

Energy Value Units
SCF Done: -1887.09099327 Eh
Zero-point correction 0.376632 Eh
Thermal correction to Energy 0.401096 Eh
Thermal correction to Enthalpy 0.402040 Eh
Thermal correction to Gibbs Free Energy 0.320489 Eh
Sum of electronic and zero-point Energies -1886.714361 Eh
Sum of electronic and thermal Energies -1886.689898 Eh
Sum of electronic and thermal Enthalpies -1886.688953 Eh
Sum of electronic and thermal Free Energies -1886.770504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8282 0.8269 1.5483 11.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3199 -141.1635 -153.1097 -9.7572 -9.3551 -8.6234

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