GENERAL INFO

Title: 000197828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1085.54631588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0213 -0.2420 1.5808 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5329 -68.2004 -71.2595 -0.2625 2.1606 -0.3701

JOB |

Energies

Energy Value Units
SCF Done: -1085.54636728 Eh
Zero-point correction 0.159969 Eh
Thermal correction to Energy 0.171001 Eh
Thermal correction to Enthalpy 0.171945 Eh
Thermal correction to Gibbs Free Energy 0.123307 Eh
Sum of electronic and zero-point Energies -1085.386398 Eh
Sum of electronic and thermal Energies -1085.375366 Eh
Sum of electronic and thermal Enthalpies -1085.374422 Eh
Sum of electronic and thermal Free Energies -1085.423060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 0.1408 1.5919 1.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7319 -68.2086 -70.9595 0.2541 -2.1962 0.2976

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