GENERAL INFO

Title: 000264481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20OS
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: -1436.47874901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9858 0.0334 -4.0720 5.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7770 -165.3947 -154.2946 5.2430 -10.8296 -4.7345

JOB |

Energies

Energy Value Units
SCF Done: -1436.47885264 Eh
Zero-point correction 0.369873 Eh
Thermal correction to Energy 0.392908 Eh
Thermal correction to Enthalpy 0.393852 Eh
Thermal correction to Gibbs Free Energy 0.315013 Eh
Sum of electronic and zero-point Energies -1436.108979 Eh
Sum of electronic and thermal Energies -1436.085945 Eh
Sum of electronic and thermal Enthalpies -1436.085001 Eh
Sum of electronic and thermal Free Energies -1436.163840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9353 4.0341 -0.7829 5.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4459 -155.9194 -163.8121 -9.2005 4.7358 -5.5652

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