GENERAL INFO

Title: 000272026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21ClS
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: -1898.04804880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 1.2606 0.2768 2.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0902 -167.4278 -185.8377 -9.8291 -1.3966 -3.3741

JOB |

Energies

Energy Value Units
SCF Done: -1898.04807818 Eh
Zero-point correction 0.392075 Eh
Thermal correction to Energy 0.416050 Eh
Thermal correction to Enthalpy 0.416994 Eh
Thermal correction to Gibbs Free Energy 0.333930 Eh
Sum of electronic and zero-point Energies -1897.656003 Eh
Sum of electronic and thermal Energies -1897.632028 Eh
Sum of electronic and thermal Enthalpies -1897.631084 Eh
Sum of electronic and thermal Free Energies -1897.714148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8232 1.1556 0.3748 2.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5557 -166.1025 -186.2681 -7.2901 -1.9376 -1.9324

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