GENERAL INFO

Title: 000171043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -1548.15646711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9395 0.2418 -0.1493 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5984 -133.6443 -143.0840 -2.4112 2.0877 3.7617

JOB |

Energies

Energy Value Units
SCF Done: -1548.15643064 Eh
Zero-point correction 0.335620 Eh
Thermal correction to Energy 0.357727 Eh
Thermal correction to Enthalpy 0.358671 Eh
Thermal correction to Gibbs Free Energy 0.282887 Eh
Sum of electronic and zero-point Energies -1547.820810 Eh
Sum of electronic and thermal Energies -1547.798704 Eh
Sum of electronic and thermal Enthalpies -1547.797759 Eh
Sum of electronic and thermal Free Energies -1547.873544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9394 0.2881 0.0694 3.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4852 -135.2471 -141.4824 2.5826 2.0070 -5.1395

Report data Creative Commons License
This HTML file Creative Commons License