GENERAL INFO

Title: 000274744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NOS2
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: -1273.68108711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4870 2.7516 -0.6982 3.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2019 -103.2348 -90.8219 2.0404 -4.6987 -2.0822

JOB |

Energies

Energy Value Units
SCF Done: -1273.68108033 Eh
Zero-point correction 0.162769 Eh
Thermal correction to Energy 0.174718 Eh
Thermal correction to Enthalpy 0.175662 Eh
Thermal correction to Gibbs Free Energy 0.123985 Eh
Sum of electronic and zero-point Energies -1273.518311 Eh
Sum of electronic and thermal Energies -1273.506363 Eh
Sum of electronic and thermal Enthalpies -1273.505418 Eh
Sum of electronic and thermal Free Energies -1273.557095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4102 1.5579 -0.4279 3.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3307 -96.9959 -91.5343 7.6604 -2.0491 -5.0905

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