GENERAL INFO

Title: 000240847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NS2
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: -1276.97869721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0093 0.5498 0.1716 1.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7120 -101.6996 -94.8790 -1.9302 0.3787 6.2199

JOB |

Energies

Energy Value Units
SCF Done: -1276.97865321 Eh
Zero-point correction 0.211192 Eh
Thermal correction to Energy 0.225455 Eh
Thermal correction to Enthalpy 0.226399 Eh
Thermal correction to Gibbs Free Energy 0.169145 Eh
Sum of electronic and zero-point Energies -1276.767462 Eh
Sum of electronic and thermal Energies -1276.753198 Eh
Sum of electronic and thermal Enthalpies -1276.752254 Eh
Sum of electronic and thermal Free Energies -1276.809508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0933 -0.3820 -0.0999 1.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1341 -97.2923 -99.3259 -0.0670 1.5230 7.1465

Report data Creative Commons License
This HTML file Creative Commons License