GENERAL INFO

Title: 000275659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NS2
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: -1085.55777239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3353 -6.4178 0.9640 6.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6090 -77.4254 -71.3621 0.9548 -0.3132 2.8199

JOB |

Energies

Energy Value Units
SCF Done: -1085.55774990 Eh
Zero-point correction 0.163489 Eh
Thermal correction to Energy 0.173622 Eh
Thermal correction to Enthalpy 0.174566 Eh
Thermal correction to Gibbs Free Energy 0.126822 Eh
Sum of electronic and zero-point Energies -1085.394261 Eh
Sum of electronic and thermal Energies -1085.384128 Eh
Sum of electronic and thermal Enthalpies -1085.383184 Eh
Sum of electronic and thermal Free Energies -1085.430928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7065 -6.4018 -0.0938 6.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6480 -73.8814 -70.6358 1.0146 0.1677 0.6823

Report data Creative Commons License
This HTML file Creative Commons License