GENERAL INFO

Title: 000051753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 S 2
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: -1548.16826916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9420 -0.5714 1.9699 3.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5715 -134.4388 -132.6927 5.0563 0.4391 4.5436

JOB |

Energies

Energy Value Units
SCF Done: -1548.16817488 Eh
Zero-point correction 0.342250 Eh
Thermal correction to Energy 0.362901 Eh
Thermal correction to Enthalpy 0.363845 Eh
Thermal correction to Gibbs Free Energy 0.290468 Eh
Sum of electronic and zero-point Energies -1547.825925 Eh
Sum of electronic and thermal Energies -1547.805274 Eh
Sum of electronic and thermal Enthalpies -1547.804330 Eh
Sum of electronic and thermal Free Energies -1547.877707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8052 1.2875 -1.8272 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3463 -132.8644 -131.6461 -5.4913 0.1412 4.4335

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