GENERAL INFO

Title: 000257557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2S2
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: -1352.41786046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8096 2.1308 0.9220 2.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9914 -98.5482 -103.7265 -6.2739 -5.1456 -1.1096

JOB |

Energies

Energy Value Units
SCF Done: -1352.41780356 Eh
Zero-point correction 0.232029 Eh
Thermal correction to Energy 0.248133 Eh
Thermal correction to Enthalpy 0.249077 Eh
Thermal correction to Gibbs Free Energy 0.184153 Eh
Sum of electronic and zero-point Energies -1352.185775 Eh
Sum of electronic and thermal Energies -1352.169671 Eh
Sum of electronic and thermal Enthalpies -1352.168726 Eh
Sum of electronic and thermal Free Energies -1352.233651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9872 -2.0847 -0.6081 2.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7629 -102.9711 -101.2861 -4.8567 0.8550 1.6367

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