GENERAL INFO

Title: 000146920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1188.25603189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1802 0.3583 0.6036 1.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4040 -128.7082 -130.5985 -10.1007 -12.4034 -2.3645

JOB |

Energies

Energy Value Units
SCF Done: -1188.25604359 Eh
Zero-point correction 0.348357 Eh
Thermal correction to Energy 0.366510 Eh
Thermal correction to Enthalpy 0.367454 Eh
Thermal correction to Gibbs Free Energy 0.300692 Eh
Sum of electronic and zero-point Energies -1187.907686 Eh
Sum of electronic and thermal Energies -1187.889533 Eh
Sum of electronic and thermal Enthalpies -1187.888589 Eh
Sum of electronic and thermal Free Energies -1187.955352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1858 0.3203 0.6134 1.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8842 -128.4517 -130.5141 -8.9914 -12.9056 -2.1115

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