GENERAL INFO

Title: 000292843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NOS2
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: -1350.96110825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9711 -5.4345 1.0449 6.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8805 -110.4442 -97.6178 -12.8735 -9.2835 -0.4207

JOB |

Energies

Energy Value Units
SCF Done: -1350.96112069 Eh
Zero-point correction 0.193889 Eh
Thermal correction to Energy 0.208551 Eh
Thermal correction to Enthalpy 0.209496 Eh
Thermal correction to Gibbs Free Energy 0.150390 Eh
Sum of electronic and zero-point Energies -1350.767232 Eh
Sum of electronic and thermal Energies -1350.752569 Eh
Sum of electronic and thermal Enthalpies -1350.751625 Eh
Sum of electronic and thermal Free Energies -1350.810731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3244 5.0160 -1.8009 6.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3947 -106.5933 -98.1608 12.9981 7.5012 1.7508

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