GENERAL INFO

Title: 000292699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NOS2
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: -1274.83237676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6568 3.1628 0.5133 3.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6325 -97.6136 -90.4120 9.4190 1.6588 -0.2670

JOB |

Energies

Energy Value Units
SCF Done: -1274.83240703 Eh
Zero-point correction 0.185314 Eh
Thermal correction to Energy 0.197403 Eh
Thermal correction to Enthalpy 0.198347 Eh
Thermal correction to Gibbs Free Energy 0.145688 Eh
Sum of electronic and zero-point Energies -1274.647093 Eh
Sum of electronic and thermal Energies -1274.635004 Eh
Sum of electronic and thermal Enthalpies -1274.634060 Eh
Sum of electronic and thermal Free Energies -1274.686719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7068 -2.9979 1.0982 3.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3755 -97.2607 -91.0181 8.7056 -3.2336 1.9349

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