GENERAL INFO

Title: 000111770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 25 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: -1662.77225685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5586 2.3159 -1.1384 3.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7450 -147.8277 -178.9107 -25.1170 2.2057 6.5081

JOB |

Energies

Energy Value Units
SCF Done: -1662.77216221 Eh
Zero-point correction 0.454163 Eh
Thermal correction to Energy 0.482209 Eh
Thermal correction to Enthalpy 0.483153 Eh
Thermal correction to Gibbs Free Energy 0.389877 Eh
Sum of electronic and zero-point Energies -1662.317999 Eh
Sum of electronic and thermal Energies -1662.289953 Eh
Sum of electronic and thermal Enthalpies -1662.289009 Eh
Sum of electronic and thermal Free Energies -1662.382286 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0344 -1.2230 -1.5589 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7838 -152.9929 -179.7829 -5.7042 -1.4920 -4.4598

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