GENERAL INFO

Title: 000010454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2 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: -1196.42817388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5806 -0.5049 -3.2562 3.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9677 -70.8343 -79.8852 -21.9157 -3.3741 3.1184

JOB |

Energies

Energy Value Units
SCF Done: -1196.42817276 Eh
Zero-point correction 0.137936 Eh
Thermal correction to Energy 0.150249 Eh
Thermal correction to Enthalpy 0.151193 Eh
Thermal correction to Gibbs Free Energy 0.096073 Eh
Sum of electronic and zero-point Energies -1196.290237 Eh
Sum of electronic and thermal Energies -1196.277924 Eh
Sum of electronic and thermal Enthalpies -1196.276980 Eh
Sum of electronic and thermal Free Energies -1196.332100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5324 -0.0872 -3.3022 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4561 -65.9015 -79.4605 -17.0711 -5.4186 3.5199

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