GENERAL INFO

Title: 000285216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NOS2
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: -1240.38680022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1411 -0.4305 1.1074 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0135 -87.9229 -93.9402 6.1002 3.5372 -1.7096

JOB |

Energies

Energy Value Units
SCF Done: -1240.38681497 Eh
Zero-point correction 0.238267 Eh
Thermal correction to Energy 0.254103 Eh
Thermal correction to Enthalpy 0.255047 Eh
Thermal correction to Gibbs Free Energy 0.192851 Eh
Sum of electronic and zero-point Energies -1240.148548 Eh
Sum of electronic and thermal Energies -1240.132712 Eh
Sum of electronic and thermal Enthalpies -1240.131768 Eh
Sum of electronic and thermal Free Energies -1240.193964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1875 1.0178 -0.4176 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5897 -93.5714 -87.9879 -3.3419 -6.1226 -1.4511

Report data Creative Commons License
This HTML file Creative Commons License