GENERAL INFO

Title: 000211717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NOS2
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: -1390.25316879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 1.8825 0.9251 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1327 -122.7347 -106.0974 2.8184 -0.0344 -8.5966

JOB |

Energies

Energy Value Units
SCF Done: -1390.25314275 Eh
Zero-point correction 0.221787 Eh
Thermal correction to Energy 0.237987 Eh
Thermal correction to Enthalpy 0.238931 Eh
Thermal correction to Gibbs Free Energy 0.175643 Eh
Sum of electronic and zero-point Energies -1390.031356 Eh
Sum of electronic and thermal Energies -1390.015156 Eh
Sum of electronic and thermal Enthalpies -1390.014211 Eh
Sum of electronic and thermal Free Energies -1390.077500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1928 -2.0461 0.4328 2.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3043 -124.5363 -102.9070 3.7946 0.4581 3.1893

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