GENERAL INFO

Title: 000060117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 2 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: -1697.24561738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7958 -1.7392 -2.9418 4.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2054 -143.4169 -150.0075 -8.1071 3.4725 8.5061

JOB |

Energies

Energy Value Units
SCF Done: -1697.24555687 Eh
Zero-point correction 0.325695 Eh
Thermal correction to Energy 0.349284 Eh
Thermal correction to Enthalpy 0.350228 Eh
Thermal correction to Gibbs Free Energy 0.268121 Eh
Sum of electronic and zero-point Energies -1696.919862 Eh
Sum of electronic and thermal Energies -1696.896273 Eh
Sum of electronic and thermal Enthalpies -1696.895329 Eh
Sum of electronic and thermal Free Energies -1696.977436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6003 -2.8233 -2.1824 4.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6347 -138.3599 -153.1643 -6.5358 10.0379 3.3894

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