GENERAL INFO

Title: 000273736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O3S
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: -1678.73872387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8074 -3.4764 -3.3970 4.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2337 -174.1233 -196.6451 10.3823 11.2010 13.4335

JOB |

Energies

Energy Value Units
SCF Done: -1678.73869866 Eh
Zero-point correction 0.457382 Eh
Thermal correction to Energy 0.485678 Eh
Thermal correction to Enthalpy 0.486622 Eh
Thermal correction to Gibbs Free Energy 0.394630 Eh
Sum of electronic and zero-point Energies -1678.281316 Eh
Sum of electronic and thermal Energies -1678.253021 Eh
Sum of electronic and thermal Enthalpies -1678.252077 Eh
Sum of electronic and thermal Free Energies -1678.344069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0509 -2.7954 -3.9191 4.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8059 -184.0475 -195.2488 -1.5021 14.4964 8.5918

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