GENERAL INFO

Title: 000072029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 2 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: -1321.22994440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4151 -0.3426 -1.9340 13.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3913 -122.2380 -126.8764 0.7087 -8.6099 -1.6634

JOB |

Energies

Energy Value Units
SCF Done: -1321.22990473 Eh
Zero-point correction 0.416380 Eh
Thermal correction to Energy 0.436818 Eh
Thermal correction to Enthalpy 0.437762 Eh
Thermal correction to Gibbs Free Energy 0.366678 Eh
Sum of electronic and zero-point Energies -1320.813525 Eh
Sum of electronic and thermal Energies -1320.793086 Eh
Sum of electronic and thermal Enthalpies -1320.792142 Eh
Sum of electronic and thermal Free Energies -1320.863227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7600 -1.5640 1.5211 12.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3296 -121.9856 -127.5771 1.4455 -6.9895 -0.1707

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