GENERAL INFO

Title: 000280618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25NO2S
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: -1683.45013828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4712 -0.2680 -1.0364 1.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0957 -177.1580 -188.4175 -7.2555 -1.7995 8.7021

JOB |

Energies

Energy Value Units
SCF Done: -1683.45013625 Eh
Zero-point correction 0.450496 Eh
Thermal correction to Energy 0.479856 Eh
Thermal correction to Enthalpy 0.480800 Eh
Thermal correction to Gibbs Free Energy 0.385628 Eh
Sum of electronic and zero-point Energies -1682.999641 Eh
Sum of electronic and thermal Energies -1682.970280 Eh
Sum of electronic and thermal Enthalpies -1682.969336 Eh
Sum of electronic and thermal Free Energies -1683.064508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 -0.8561 0.7204 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0155 -170.8346 -192.3709 5.3563 1.6791 -1.7429

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