GENERAL INFO

Title: 000275660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173533
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: -1085.53865199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7079 -2.3929 0.0566 2.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9568 -73.8767 -70.7346 0.8482 -0.7890 -0.8565

JOB |

Energies

Energy Value Units
SCF Done: -1085.53864477 Eh
Zero-point correction 0.161302 Eh
Thermal correction to Energy 0.172097 Eh
Thermal correction to Enthalpy 0.173041 Eh
Thermal correction to Gibbs Free Energy 0.123277 Eh
Sum of electronic and zero-point Energies -1085.377343 Eh
Sum of electronic and thermal Energies -1085.366548 Eh
Sum of electronic and thermal Enthalpies -1085.365603 Eh
Sum of electronic and thermal Free Energies -1085.415368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5981 2.4683 -0.0090 2.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7853 -72.3044 -70.7848 -0.5864 1.1582 0.3187

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