GENERAL INFO

Title: 000210774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NS2
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: -1395.94016063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1805 1.5008 0.7712 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1450 -121.4135 -110.3880 5.3921 -1.0496 -1.4135

JOB |

Energies

Energy Value Units
SCF Done: -1395.94005579 Eh
Zero-point correction 0.322357 Eh
Thermal correction to Energy 0.337924 Eh
Thermal correction to Enthalpy 0.338868 Eh
Thermal correction to Gibbs Free Energy 0.279972 Eh
Sum of electronic and zero-point Energies -1395.617698 Eh
Sum of electronic and thermal Energies -1395.602132 Eh
Sum of electronic and thermal Enthalpies -1395.601187 Eh
Sum of electronic and thermal Free Energies -1395.660083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8870 1.8412 0.8082 2.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1495 -122.7423 -110.1246 5.2332 -1.0862 -0.9343

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