GENERAL INFO

Title: 000170504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1430.83447124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6238 0.7971 1.3214 4.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1980 -92.0771 -120.1786 -2.7156 7.2556 -7.3332

JOB |

Energies

Energy Value Units
SCF Done: -1430.83444098 Eh
Zero-point correction 0.271749 Eh
Thermal correction to Energy 0.288930 Eh
Thermal correction to Enthalpy 0.289874 Eh
Thermal correction to Gibbs Free Energy 0.226215 Eh
Sum of electronic and zero-point Energies -1430.562692 Eh
Sum of electronic and thermal Energies -1430.545511 Eh
Sum of electronic and thermal Enthalpies -1430.544567 Eh
Sum of electronic and thermal Free Energies -1430.608225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4890 0.1995 -0.2672 2.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6146 -90.7790 -122.6959 2.6147 0.3843 -1.4655

Report data Creative Commons License
This HTML file Creative Commons License