GENERAL INFO

Title: 000202701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1685.53619930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 -2.3829 0.0024 2.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3246 -190.7999 -164.9018 14.4662 3.9235 -5.8480

JOB |

Energies

Energy Value Units
SCF Done: -1685.53619040 Eh
Zero-point correction 0.477890 Eh
Thermal correction to Energy 0.507492 Eh
Thermal correction to Enthalpy 0.508437 Eh
Thermal correction to Gibbs Free Energy 0.408655 Eh
Sum of electronic and zero-point Energies -1685.058300 Eh
Sum of electronic and thermal Energies -1685.028698 Eh
Sum of electronic and thermal Enthalpies -1685.027754 Eh
Sum of electronic and thermal Free Energies -1685.127536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 -2.3640 0.0262 2.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3488 -192.9931 -165.0882 -12.4417 3.7758 6.4399

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