GENERAL INFO

Title: 000016838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1277.02714893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4354 1.2541 -0.0318 1.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3624 -95.2201 -102.3590 -3.1105 -1.1209 0.4904

JOB |

Energies

Energy Value Units
SCF Done: -1277.02715367 Eh
Zero-point correction 0.212259 Eh
Thermal correction to Energy 0.226523 Eh
Thermal correction to Enthalpy 0.227467 Eh
Thermal correction to Gibbs Free Energy 0.168393 Eh
Sum of electronic and zero-point Energies -1276.814895 Eh
Sum of electronic and thermal Energies -1276.800631 Eh
Sum of electronic and thermal Enthalpies -1276.799686 Eh
Sum of electronic and thermal Free Energies -1276.858760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4539 1.2475 0.0337 1.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5359 -94.7974 -102.3514 2.6249 -1.2221 -0.4477

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