GENERAL INFO

Title: 000247101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151190
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: -1272.70471230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0150 2.1761 -0.2476 5.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4742 -97.5944 -85.5738 3.8769 0.8761 0.4196

JOB |

Energies

Energy Value Units
SCF Done: -1272.70470538 Eh
Zero-point correction 0.152391 Eh
Thermal correction to Energy 0.165714 Eh
Thermal correction to Enthalpy 0.166658 Eh
Thermal correction to Gibbs Free Energy 0.110698 Eh
Sum of electronic and zero-point Energies -1272.552315 Eh
Sum of electronic and thermal Energies -1272.538992 Eh
Sum of electronic and thermal Enthalpies -1272.538047 Eh
Sum of electronic and thermal Free Energies -1272.594007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1804 1.7631 -0.0242 5.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7337 -95.8654 -85.6043 4.6808 0.1821 -0.0380

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