GENERAL INFO

Title: 000240713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2S2
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: -1272.72147923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2886 -5.4427 -0.6686 5.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6215 -94.0291 -80.9399 5.8648 -3.0663 0.1485

JOB |

Energies

Energy Value Units
SCF Done: -1272.72149377 Eh
Zero-point correction 0.152194 Eh
Thermal correction to Energy 0.165375 Eh
Thermal correction to Enthalpy 0.166319 Eh
Thermal correction to Gibbs Free Energy 0.110932 Eh
Sum of electronic and zero-point Energies -1272.569300 Eh
Sum of electronic and thermal Energies -1272.556119 Eh
Sum of electronic and thermal Enthalpies -1272.555175 Eh
Sum of electronic and thermal Free Energies -1272.610561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 -5.6971 0.1536 5.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7323 -89.7492 -80.8124 -5.7335 -3.4261 -0.7316

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