GENERAL INFO

Title: 000148788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1355.52932726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 1.3051 0.0033 1.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3468 -110.4235 -115.0008 1.8155 0.0084 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1355.52931343 Eh
Zero-point correction 0.267682 Eh
Thermal correction to Energy 0.284087 Eh
Thermal correction to Enthalpy 0.285031 Eh
Thermal correction to Gibbs Free Energy 0.220744 Eh
Sum of electronic and zero-point Energies -1355.261632 Eh
Sum of electronic and thermal Energies -1355.245226 Eh
Sum of electronic and thermal Enthalpies -1355.244282 Eh
Sum of electronic and thermal Free Energies -1355.308569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9431 1.2783 -0.0012 1.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7245 -109.6966 -115.0009 -2.2850 -0.0332 0.0117

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