GENERAL INFO

Title: 000211736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NOS2
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: -1429.50616526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0873 -2.3996 -0.6661 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2652 -120.5869 -114.2767 5.7281 3.6910 -7.3972

JOB |

Energies

Energy Value Units
SCF Done: -1429.50621094 Eh
Zero-point correction 0.251236 Eh
Thermal correction to Energy 0.268144 Eh
Thermal correction to Enthalpy 0.269089 Eh
Thermal correction to Gibbs Free Energy 0.204387 Eh
Sum of electronic and zero-point Energies -1429.254975 Eh
Sum of electronic and thermal Energies -1429.238067 Eh
Sum of electronic and thermal Enthalpies -1429.237122 Eh
Sum of electronic and thermal Free Energies -1429.301824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0600 -2.4573 0.4118 2.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2795 -120.4035 -112.3776 -6.2540 3.4697 5.8351

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