GENERAL INFO

Title: 000192342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 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: -1426.97062941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8885 3.8424 -1.6415 4.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0241 -115.6000 -109.9155 0.6656 7.2760 -0.6849

JOB |

Energies

Energy Value Units
SCF Done: -1426.97058875 Eh
Zero-point correction 0.204396 Eh
Thermal correction to Energy 0.219547 Eh
Thermal correction to Enthalpy 0.220491 Eh
Thermal correction to Gibbs Free Energy 0.160911 Eh
Sum of electronic and zero-point Energies -1426.766193 Eh
Sum of electronic and thermal Energies -1426.751042 Eh
Sum of electronic and thermal Enthalpies -1426.750097 Eh
Sum of electronic and thermal Free Energies -1426.809678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 3.9716 1.3490 4.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1107 -105.9065 -114.7917 -3.6855 4.2411 -4.4005

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