GENERAL INFO

Title: 000235102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NS2
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: -1124.80938265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4734 2.8224 0.3706 4.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5603 -80.4425 -76.9293 4.3355 -1.4117 0.3386

JOB |

Energies

Energy Value Units
SCF Done: -1124.80937519 Eh
Zero-point correction 0.189428 Eh
Thermal correction to Energy 0.200579 Eh
Thermal correction to Enthalpy 0.201523 Eh
Thermal correction to Gibbs Free Energy 0.151702 Eh
Sum of electronic and zero-point Energies -1124.619948 Eh
Sum of electronic and thermal Energies -1124.608797 Eh
Sum of electronic and thermal Enthalpies -1124.607852 Eh
Sum of electronic and thermal Free Energies -1124.657673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5652 -2.6891 0.4744 4.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5302 -79.7883 -76.9897 3.0126 1.2413 -0.2392

Report data Creative Commons License
This HTML file Creative Commons License