GENERAL INFO

Title: 000210687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126959
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: -1390.25659295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9045 1.9820 0.4971 2.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0235 -119.3006 -107.8143 -4.8056 1.6715 3.1160

JOB |

Energies

Energy Value Units
SCF Done: -1390.25653026 Eh
Zero-point correction 0.223882 Eh
Thermal correction to Energy 0.239276 Eh
Thermal correction to Enthalpy 0.240220 Eh
Thermal correction to Gibbs Free Energy 0.178862 Eh
Sum of electronic and zero-point Energies -1390.032648 Eh
Sum of electronic and thermal Energies -1390.017254 Eh
Sum of electronic and thermal Enthalpies -1390.016310 Eh
Sum of electronic and thermal Free Energies -1390.077668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8479 -2.0387 -0.3455 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9911 -117.3668 -108.1889 5.1610 -2.5693 3.6822

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