GENERAL INFO

Title: 000254225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NS2
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: -1472.00904885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3278 0.5620 -0.3845 1.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0557 -123.8273 -127.0672 2.2409 6.0983 7.4016

JOB |

Energies

Energy Value Units
SCF Done: -1472.00902075 Eh
Zero-point correction 0.326970 Eh
Thermal correction to Energy 0.347674 Eh
Thermal correction to Enthalpy 0.348618 Eh
Thermal correction to Gibbs Free Energy 0.274091 Eh
Sum of electronic and zero-point Energies -1471.682051 Eh
Sum of electronic and thermal Energies -1471.661347 Eh
Sum of electronic and thermal Enthalpies -1471.660403 Eh
Sum of electronic and thermal Free Energies -1471.734929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3364 -0.2959 0.5932 1.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9937 -118.3516 -132.2021 -4.1976 -4.4631 3.7717

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