GENERAL INFO

Title: 000296317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O2S
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: -1435.47901137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6250 -1.1194 0.4318 2.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8320 -155.4376 -159.2699 -11.1392 -7.8525 -0.8029

JOB |

Energies

Energy Value Units
SCF Done: -1435.47891974 Eh
Zero-point correction 0.444177 Eh
Thermal correction to Energy 0.470135 Eh
Thermal correction to Enthalpy 0.471079 Eh
Thermal correction to Gibbs Free Energy 0.385178 Eh
Sum of electronic and zero-point Energies -1435.034743 Eh
Sum of electronic and thermal Energies -1435.008784 Eh
Sum of electronic and thermal Enthalpies -1435.007840 Eh
Sum of electronic and thermal Free Energies -1435.093741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5574 -0.7056 1.0755 2.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7755 -158.6634 -157.4390 -13.0360 0.0247 -1.4416

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