GENERAL INFO

Title: 000214057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO2S
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: -1570.44382191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5154 -1.4473 0.5957 1.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9717 -176.0330 -168.8334 -0.2477 6.8265 3.5432

JOB |

Energies

Energy Value Units
SCF Done: -1570.44377949 Eh
Zero-point correction 0.455231 Eh
Thermal correction to Energy 0.481808 Eh
Thermal correction to Enthalpy 0.482752 Eh
Thermal correction to Gibbs Free Energy 0.396626 Eh
Sum of electronic and zero-point Energies -1569.988549 Eh
Sum of electronic and thermal Energies -1569.961972 Eh
Sum of electronic and thermal Enthalpies -1569.961028 Eh
Sum of electronic and thermal Free Energies -1570.047153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4329 1.5472 0.3681 1.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1952 -177.0964 -167.7348 -2.7541 -7.0721 -1.9791

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