GENERAL INFO

Title: 000195818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1567.73470744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 -0.2284 -0.1073 0.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1236 -150.3963 -140.2824 10.9544 -4.5090 -7.3564

JOB |

Energies

Energy Value Units
SCF Done: -1567.73464323 Eh
Zero-point correction 0.388731 Eh
Thermal correction to Energy 0.414024 Eh
Thermal correction to Enthalpy 0.414968 Eh
Thermal correction to Gibbs Free Energy 0.331596 Eh
Sum of electronic and zero-point Energies -1567.345913 Eh
Sum of electronic and thermal Energies -1567.320619 Eh
Sum of electronic and thermal Enthalpies -1567.319675 Eh
Sum of electronic and thermal Free Energies -1567.403047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 -0.2309 -0.1085 0.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4654 -151.7946 -140.7021 9.2471 -4.4431 -6.9472

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