GENERAL INFO

Title: 000214811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H27NO2S
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: -1646.55590865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6382 2.8693 0.2551 4.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3800 -165.4608 -189.1469 9.6678 0.2956 -3.4615

JOB |

Energies

Energy Value Units
SCF Done: -1646.55576817 Eh
Zero-point correction 0.469022 Eh
Thermal correction to Energy 0.496535 Eh
Thermal correction to Enthalpy 0.497479 Eh
Thermal correction to Gibbs Free Energy 0.407700 Eh
Sum of electronic and zero-point Energies -1646.086746 Eh
Sum of electronic and thermal Energies -1646.059233 Eh
Sum of electronic and thermal Enthalpies -1646.058289 Eh
Sum of electronic and thermal Free Energies -1646.148068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8720 -2.5377 -0.3061 4.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9190 -163.5787 -189.3161 -8.9745 -1.0055 -2.8990

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