GENERAL INFO

Title: 000072714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 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: -1586.73768948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6891 -0.8058 3.1894 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1919 -154.0136 -176.1654 -9.4391 -5.6721 -2.7859

JOB |

Energies

Energy Value Units
SCF Done: -1586.73775370 Eh
Zero-point correction 0.456979 Eh
Thermal correction to Energy 0.485744 Eh
Thermal correction to Enthalpy 0.486688 Eh
Thermal correction to Gibbs Free Energy 0.396622 Eh
Sum of electronic and zero-point Energies -1586.280774 Eh
Sum of electronic and thermal Energies -1586.252010 Eh
Sum of electronic and thermal Enthalpies -1586.251066 Eh
Sum of electronic and thermal Free Energies -1586.341131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4044 -0.8562 3.2246 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9917 -153.3872 -175.1086 -9.3169 -7.5919 -1.1929

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