GENERAL INFO

Title: 000155064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1353.13405340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1192 0.2238 -3.5236 10.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2618 -95.2281 -116.1355 -5.9839 14.3330 -1.2968

JOB |

Energies

Energy Value Units
SCF Done: -1353.13413178 Eh
Zero-point correction 0.225385 Eh
Thermal correction to Energy 0.240682 Eh
Thermal correction to Enthalpy 0.241626 Eh
Thermal correction to Gibbs Free Energy 0.181616 Eh
Sum of electronic and zero-point Energies -1352.908747 Eh
Sum of electronic and thermal Energies -1352.893450 Eh
Sum of electronic and thermal Enthalpies -1352.892506 Eh
Sum of electronic and thermal Free Energies -1352.952516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1021 -0.5161 -3.5422 10.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7526 -94.7880 -115.4794 -2.4806 11.4909 -2.8510

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