GENERAL INFO

Title: 000189427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 S 1
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: -1185.88574459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1830 -1.6463 -0.0352 2.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8958 -115.5542 -133.6684 -6.7498 4.0379 -4.2497

JOB |

Energies

Energy Value Units
SCF Done: -1185.88570316 Eh
Zero-point correction 0.300843 Eh
Thermal correction to Energy 0.319842 Eh
Thermal correction to Enthalpy 0.320786 Eh
Thermal correction to Gibbs Free Energy 0.251830 Eh
Sum of electronic and zero-point Energies -1185.584860 Eh
Sum of electronic and thermal Energies -1185.565861 Eh
Sum of electronic and thermal Enthalpies -1185.564917 Eh
Sum of electronic and thermal Free Energies -1185.633873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3634 1.4561 0.3626 2.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1258 -117.3139 -134.8104 6.6081 -2.6513 -0.5876

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