GENERAL INFO

Title: 000148058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 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: -1456.22762722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0724 3.1524 -0.0542 3.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5078 -149.1791 -167.2194 -11.7314 6.1289 -12.0628

JOB |

Energies

Energy Value Units
SCF Done: -1456.22752910 Eh
Zero-point correction 0.433721 Eh
Thermal correction to Energy 0.461124 Eh
Thermal correction to Enthalpy 0.462068 Eh
Thermal correction to Gibbs Free Energy 0.372386 Eh
Sum of electronic and zero-point Energies -1455.793809 Eh
Sum of electronic and thermal Energies -1455.766405 Eh
Sum of electronic and thermal Enthalpies -1455.765461 Eh
Sum of electronic and thermal Free Energies -1455.855143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 3.1499 -0.0683 3.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1478 -149.5697 -167.0987 10.2190 7.6771 12.3587

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