GENERAL INFO

Title: 000052855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1235.61312188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8721 -0.9056 0.2418 3.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6505 -82.2114 -87.3771 -11.7765 -1.0473 0.3529

JOB |

Energies

Energy Value Units
SCF Done: -1235.61308173 Eh
Zero-point correction 0.155225 Eh
Thermal correction to Energy 0.166960 Eh
Thermal correction to Enthalpy 0.167904 Eh
Thermal correction to Gibbs Free Energy 0.117243 Eh
Sum of electronic and zero-point Energies -1235.457857 Eh
Sum of electronic and thermal Energies -1235.446122 Eh
Sum of electronic and thermal Enthalpies -1235.445178 Eh
Sum of electronic and thermal Free Energies -1235.495838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8711 -0.9318 -0.1349 3.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9536 -82.3481 -87.2396 11.8556 -1.6387 -0.8657

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