GENERAL INFO

Title: 000273031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO5S
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: -1795.69905117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5720 -0.3196 2.5373 4.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5022 -206.0372 -186.6195 14.5077 15.2795 -1.2073

JOB |

Energies

Energy Value Units
SCF Done: -1795.69915312 Eh
Zero-point correction 0.466996 Eh
Thermal correction to Energy 0.495792 Eh
Thermal correction to Enthalpy 0.496736 Eh
Thermal correction to Gibbs Free Energy 0.406731 Eh
Sum of electronic and zero-point Energies -1795.232157 Eh
Sum of electronic and thermal Energies -1795.203362 Eh
Sum of electronic and thermal Enthalpies -1795.202417 Eh
Sum of electronic and thermal Free Energies -1795.292422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6558 0.7447 2.3218 4.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5544 -201.9437 -188.6181 22.8522 7.4940 4.9248

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