GENERAL INFO

Title: 000055781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1453.37369245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9318 -1.1188 -4.2741 4.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2730 -152.9778 -179.9857 2.4752 7.9445 -7.8591

JOB |

Energies

Energy Value Units
SCF Done: -1453.37362435 Eh
Zero-point correction 0.448286 Eh
Thermal correction to Energy 0.473255 Eh
Thermal correction to Enthalpy 0.474199 Eh
Thermal correction to Gibbs Free Energy 0.391570 Eh
Sum of electronic and zero-point Energies -1452.925339 Eh
Sum of electronic and thermal Energies -1452.900370 Eh
Sum of electronic and thermal Enthalpies -1452.899425 Eh
Sum of electronic and thermal Free Energies -1452.982054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9578 0.9874 -4.3006 4.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3702 -152.6408 -179.5639 2.7420 -8.0858 7.0403

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