GENERAL INFO

Title: 000114710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 1 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: -1475.65183328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1491 0.8088 0.4906 2.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4812 -150.0580 -160.1326 6.5640 8.1451 -2.9402

JOB |

Energies

Energy Value Units
SCF Done: -1475.65173017 Eh
Zero-point correction 0.480979 Eh
Thermal correction to Energy 0.507405 Eh
Thermal correction to Enthalpy 0.508349 Eh
Thermal correction to Gibbs Free Energy 0.421964 Eh
Sum of electronic and zero-point Energies -1475.170751 Eh
Sum of electronic and thermal Energies -1475.144325 Eh
Sum of electronic and thermal Enthalpies -1475.143381 Eh
Sum of electronic and thermal Free Energies -1475.229766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2973 -0.2092 -0.4357 2.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3970 -157.8108 -159.9909 -19.3348 -7.2233 -5.5599

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