GENERAL INFO

Title: 000218309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2S
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: -1511.55225075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9010 0.0543 3.5462 3.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1813 -160.2990 -172.7988 2.9413 29.1757 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -1511.55228629 Eh
Zero-point correction 0.458806 Eh
Thermal correction to Energy 0.484195 Eh
Thermal correction to Enthalpy 0.485139 Eh
Thermal correction to Gibbs Free Energy 0.399452 Eh
Sum of electronic and zero-point Energies -1511.093480 Eh
Sum of electronic and thermal Energies -1511.068092 Eh
Sum of electronic and thermal Enthalpies -1511.067148 Eh
Sum of electronic and thermal Free Energies -1511.152834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9271 -0.3942 3.5184 3.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8735 -160.4680 -173.2922 5.8188 -28.6244 1.4182

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