GENERAL INFO

Title: 000207768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1046.66041293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9496 -1.3070 1.5499 2.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3293 -48.5328 -59.2732 3.6103 2.8455 3.3580

JOB |

Energies

Energy Value Units
SCF Done: -1046.66036824 Eh
Zero-point correction 0.145448 Eh
Thermal correction to Energy 0.153985 Eh
Thermal correction to Enthalpy 0.154929 Eh
Thermal correction to Gibbs Free Energy 0.111382 Eh
Sum of electronic and zero-point Energies -1046.514920 Eh
Sum of electronic and thermal Energies -1046.506383 Eh
Sum of electronic and thermal Enthalpies -1046.505439 Eh
Sum of electronic and thermal Free Energies -1046.548986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2116 0.7420 0.0018 2.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6273 -48.3063 -61.1145 -2.9692 0.0016 0.0021

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