GENERAL INFO

Title: 000207100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1524.97445732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0083 1.0184 -0.2345 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8928 -126.0903 -131.8979 5.4663 -3.6473 -1.3361

JOB |

Energies

Energy Value Units
SCF Done: -1524.97441616 Eh
Zero-point correction 0.303955 Eh
Thermal correction to Energy 0.321981 Eh
Thermal correction to Enthalpy 0.322926 Eh
Thermal correction to Gibbs Free Energy 0.255566 Eh
Sum of electronic and zero-point Energies -1524.670461 Eh
Sum of electronic and thermal Energies -1524.652435 Eh
Sum of electronic and thermal Enthalpies -1524.651491 Eh
Sum of electronic and thermal Free Energies -1524.718850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0778 0.7211 -0.0974 4.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7467 -125.0857 -132.0208 -2.8792 -1.4137 0.6995

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