GENERAL INFO

Title: 000252398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NOS2
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: -1311.71749232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5747 3.7678 -0.0064 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0124 -92.1855 -99.1066 -15.9492 0.0344 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1311.71749153 Eh
Zero-point correction 0.164173 Eh
Thermal correction to Energy 0.177079 Eh
Thermal correction to Enthalpy 0.178023 Eh
Thermal correction to Gibbs Free Energy 0.122636 Eh
Sum of electronic and zero-point Energies -1311.553318 Eh
Sum of electronic and thermal Energies -1311.540413 Eh
Sum of electronic and thermal Enthalpies -1311.539469 Eh
Sum of electronic and thermal Free Energies -1311.594856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5008 3.7980 0.0053 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7653 -91.0609 -99.1066 14.7391 0.0221 -0.0031

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