GENERAL INFO

Title: 000161600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 6 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1580.32794178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.8644 8.4549 0.6429 34.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
59.7130 -135.7338 -174.3921 -39.9976 6.1575 6.1158

JOB |

Energies

Energy Value Units
SCF Done: -1580.32790172 Eh
Zero-point correction 0.477521 Eh
Thermal correction to Energy 0.507155 Eh
Thermal correction to Enthalpy 0.508100 Eh
Thermal correction to Gibbs Free Energy 0.412674 Eh
Sum of electronic and zero-point Energies -1579.850380 Eh
Sum of electronic and thermal Energies -1579.820746 Eh
Sum of electronic and thermal Enthalpies -1579.819802 Eh
Sum of electronic and thermal Free Energies -1579.915228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.0621 8.4839 1.2990 34.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
47.3320 -133.8225 -174.7437 37.3289 14.2633 3.0257

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