GENERAL INFO

Title: 000133448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -840.936864019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9092 0.7737 -0.4690 1.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6137 -74.0504 -84.7131 0.8144 2.2810 1.7202

JOB |

Energies

Energy Value Units
SCF Done: -840.936923069 Eh
Zero-point correction 0.205024 Eh
Thermal correction to Energy 0.216429 Eh
Thermal correction to Enthalpy 0.217374 Eh
Thermal correction to Gibbs Free Energy 0.167243 Eh
Sum of electronic and zero-point Energies -840.731899 Eh
Sum of electronic and thermal Energies -840.720494 Eh
Sum of electronic and thermal Enthalpies -840.719549 Eh
Sum of electronic and thermal Free Energies -840.769680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9399 0.6258 0.6091 1.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7017 -73.4261 -85.0487 -1.3061 2.3207 0.0274

Report data Creative Commons License
This HTML file Creative Commons License