GENERAL INFO

Title: 000165080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 N 2 O 1 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: -1585.48386298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2958 2.4978 -0.4343 7.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0608 -122.6975 -176.6429 -11.1911 0.2986 -1.4097

JOB |

Energies

Energy Value Units
SCF Done: -1585.48384991 Eh
Zero-point correction 0.420823 Eh
Thermal correction to Energy 0.446895 Eh
Thermal correction to Enthalpy 0.447839 Eh
Thermal correction to Gibbs Free Energy 0.362480 Eh
Sum of electronic and zero-point Energies -1585.063027 Eh
Sum of electronic and thermal Energies -1585.036955 Eh
Sum of electronic and thermal Enthalpies -1585.036011 Eh
Sum of electronic and thermal Free Energies -1585.121370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4084 2.1442 -0.0085 7.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4086 -123.3217 -176.7063 -9.4781 0.2457 0.4670

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