GENERAL INFO

Title: 000094743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -1526.15367416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2313 -7.9877 -0.9828 8.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4537 -131.4657 -138.7211 0.1598 -12.5650 0.6260

JOB |

Energies

Energy Value Units
SCF Done: -1526.15359701 Eh
Zero-point correction 0.323062 Eh
Thermal correction to Energy 0.344999 Eh
Thermal correction to Enthalpy 0.345943 Eh
Thermal correction to Gibbs Free Energy 0.267981 Eh
Sum of electronic and zero-point Energies -1525.830535 Eh
Sum of electronic and thermal Energies -1525.808598 Eh
Sum of electronic and thermal Enthalpies -1525.807654 Eh
Sum of electronic and thermal Free Energies -1525.885616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 8.0520 -0.0201 8.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7976 -127.8380 -139.3786 -0.0553 10.9861 0.1051

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