GENERAL INFO

Title: 000093230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 S 4
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: -2398.25114433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2540 4.0810 3.1037 5.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7255 -173.7709 -179.2019 2.3366 -4.7457 4.0255

JOB |

Energies

Energy Value Units
SCF Done: -2398.25100911 Eh
Zero-point correction 0.337858 Eh
Thermal correction to Energy 0.362683 Eh
Thermal correction to Enthalpy 0.363628 Eh
Thermal correction to Gibbs Free Energy 0.280428 Eh
Sum of electronic and zero-point Energies -2397.913151 Eh
Sum of electronic and thermal Energies -2397.888326 Eh
Sum of electronic and thermal Enthalpies -2397.887382 Eh
Sum of electronic and thermal Free Energies -2397.970581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7271 -0.8820 5.0047 5.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2705 -168.0093 -169.6393 17.3945 3.9495 -0.5347

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