GENERAL INFO

Title: 000114320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1323.22323446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 -3.0107 -0.0690 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4971 -143.5643 -157.9612 -0.8759 -3.1555 3.8894

JOB |

Energies

Energy Value Units
SCF Done: -1323.22314759 Eh
Zero-point correction 0.439996 Eh
Thermal correction to Energy 0.463706 Eh
Thermal correction to Enthalpy 0.464650 Eh
Thermal correction to Gibbs Free Energy 0.386157 Eh
Sum of electronic and zero-point Energies -1322.783152 Eh
Sum of electronic and thermal Energies -1322.759442 Eh
Sum of electronic and thermal Enthalpies -1322.758497 Eh
Sum of electronic and thermal Free Energies -1322.836991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1003 -2.8745 -0.1109 3.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2245 -144.0285 -157.8176 -0.5820 -3.8622 3.4193

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