GENERAL INFO

Title: 000113312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -955.530548816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0246 -1.6301 -0.9091 7.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8634 -81.6818 -86.1983 3.2986 2.5819 2.9562

JOB |

Energies

Energy Value Units
SCF Done: -955.530567437 Eh
Zero-point correction 0.236064 Eh
Thermal correction to Energy 0.250001 Eh
Thermal correction to Enthalpy 0.250945 Eh
Thermal correction to Gibbs Free Energy 0.193053 Eh
Sum of electronic and zero-point Energies -955.294503 Eh
Sum of electronic and thermal Energies -955.280566 Eh
Sum of electronic and thermal Enthalpies -955.279622 Eh
Sum of electronic and thermal Free Energies -955.337514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9938 -2.0091 -0.8992 7.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2105 -79.8297 -87.5080 4.6856 -0.5679 0.4857

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