GENERAL INFO

Title: 000277164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO2S
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: -1531.21821612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5176 -1.5240 -1.9292 2.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2808 -165.1282 -168.1190 -7.5179 -9.1390 -5.8156

JOB |

Energies

Energy Value Units
SCF Done: -1531.21813445 Eh
Zero-point correction 0.426047 Eh
Thermal correction to Energy 0.453074 Eh
Thermal correction to Enthalpy 0.454018 Eh
Thermal correction to Gibbs Free Energy 0.367675 Eh
Sum of electronic and zero-point Energies -1530.792088 Eh
Sum of electronic and thermal Energies -1530.765061 Eh
Sum of electronic and thermal Enthalpies -1530.764116 Eh
Sum of electronic and thermal Free Energies -1530.850459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2662 1.4091 1.6492 2.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7123 -162.1123 -163.0976 7.4538 8.4533 -1.9422

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