GENERAL INFO

Title: 000088926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 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: -1198.78133998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1805 1.5016 -0.2640 1.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1076 -95.2350 -79.8529 -6.4386 1.9009 -2.0305

JOB |

Energies

Energy Value Units
SCF Done: -1198.78133488 Eh
Zero-point correction 0.172014 Eh
Thermal correction to Energy 0.184296 Eh
Thermal correction to Enthalpy 0.185240 Eh
Thermal correction to Gibbs Free Energy 0.131408 Eh
Sum of electronic and zero-point Energies -1198.609321 Eh
Sum of electronic and thermal Energies -1198.597039 Eh
Sum of electronic and thermal Enthalpies -1198.596095 Eh
Sum of electronic and thermal Free Energies -1198.649926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2911 -1.4866 0.2528 1.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0423 -93.2693 -79.9909 7.7341 -1.4839 -2.1795

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