GENERAL INFO

Title: 000211857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NOS2
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: -1622.15914865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4935 -4.6350 -1.0860 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2165 -157.2604 -136.3708 0.0851 -5.4687 0.7439

JOB |

Energies

Energy Value Units
SCF Done: -1622.15915513 Eh
Zero-point correction 0.325290 Eh
Thermal correction to Energy 0.345756 Eh
Thermal correction to Enthalpy 0.346700 Eh
Thermal correction to Gibbs Free Energy 0.275143 Eh
Sum of electronic and zero-point Energies -1621.833865 Eh
Sum of electronic and thermal Energies -1621.813399 Eh
Sum of electronic and thermal Enthalpies -1621.812455 Eh
Sum of electronic and thermal Free Energies -1621.884012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4817 -4.0919 -0.1002 4.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0895 -151.9725 -140.3290 -5.9486 -6.1029 -2.8324

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