GENERAL INFO

Title: 000280757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NOS2
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: -1467.52305871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 -4.2676 -0.0011 4.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9946 -117.2986 -127.9471 3.4874 0.0043 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1467.52301724 Eh
Zero-point correction 0.257712 Eh
Thermal correction to Energy 0.274431 Eh
Thermal correction to Enthalpy 0.275375 Eh
Thermal correction to Gibbs Free Energy 0.212113 Eh
Sum of electronic and zero-point Energies -1467.265305 Eh
Sum of electronic and thermal Energies -1467.248586 Eh
Sum of electronic and thermal Enthalpies -1467.247642 Eh
Sum of electronic and thermal Free Energies -1467.310904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2477 -4.2754 0.0001 4.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0146 -118.4765 -127.9471 -4.3194 0.0001 -0.0001

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