GENERAL INFO

Title: 000013310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1189.43497055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1122 -0.4031 -0.4451 1.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8486 -126.8500 -128.9917 -3.2151 6.8830 -2.6368

JOB |

Energies

Energy Value Units
SCF Done: -1189.43498456 Eh
Zero-point correction 0.369884 Eh
Thermal correction to Energy 0.389140 Eh
Thermal correction to Enthalpy 0.390084 Eh
Thermal correction to Gibbs Free Energy 0.321651 Eh
Sum of electronic and zero-point Energies -1189.065100 Eh
Sum of electronic and thermal Energies -1189.045844 Eh
Sum of electronic and thermal Enthalpies -1189.044900 Eh
Sum of electronic and thermal Free Energies -1189.113334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0141 0.6147 -0.4360 1.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7520 -127.1780 -128.8248 -1.6689 -7.0174 3.5735

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