GENERAL INFO

Title: 000128490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -1619.52013284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8860 -3.1400 0.2416 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1667 -151.1404 -146.5368 -14.9913 1.4213 0.8874

JOB |

Energies

Energy Value Units
SCF Done: -1619.52010792 Eh
Zero-point correction 0.346708 Eh
Thermal correction to Energy 0.367845 Eh
Thermal correction to Enthalpy 0.368790 Eh
Thermal correction to Gibbs Free Energy 0.296423 Eh
Sum of electronic and zero-point Energies -1619.173400 Eh
Sum of electronic and thermal Energies -1619.152263 Eh
Sum of electronic and thermal Enthalpies -1619.151318 Eh
Sum of electronic and thermal Free Energies -1619.223684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 -2.9206 0.6519 3.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2901 -147.1391 -146.9231 -15.0374 3.2911 1.2425

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