GENERAL INFO

Title: 000252455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NS2
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: -1316.23191527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8307 -1.0185 -1.9121 2.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9336 -99.5851 -100.9411 1.9070 -0.4446 0.8610

JOB |

Energies

Energy Value Units
SCF Done: -1316.23190153 Eh
Zero-point correction 0.238404 Eh
Thermal correction to Energy 0.254779 Eh
Thermal correction to Enthalpy 0.255723 Eh
Thermal correction to Gibbs Free Energy 0.191720 Eh
Sum of electronic and zero-point Energies -1315.993498 Eh
Sum of electronic and thermal Energies -1315.977123 Eh
Sum of electronic and thermal Enthalpies -1315.976179 Eh
Sum of electronic and thermal Free Energies -1316.040181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7666 -1.9199 1.0543 2.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0857 -99.0060 -101.3017 -1.3831 -1.5859 -0.7100

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