GENERAL INFO

Title: 000167732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 3 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1679.07737672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8913 9.3625 -6.0730 21.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4229 -127.4121 -175.8088 44.8046 -23.3427 -21.4263

JOB |

Energies

Energy Value Units
SCF Done: -1679.07736233 Eh
Zero-point correction 0.459361 Eh
Thermal correction to Energy 0.487618 Eh
Thermal correction to Enthalpy 0.488562 Eh
Thermal correction to Gibbs Free Energy 0.399080 Eh
Sum of electronic and zero-point Energies -1678.618001 Eh
Sum of electronic and thermal Energies -1678.589745 Eh
Sum of electronic and thermal Enthalpies -1678.588800 Eh
Sum of electronic and thermal Free Energies -1678.678283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.9277 -6.0502 -5.9617 19.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7916 -139.2472 -177.9041 27.6618 23.5208 12.2803

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