GENERAL INFO

Title: 000111891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 2 S 1
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: -1430.54560561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0082 -7.2832 -6.1664 9.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5939 -128.9883 -157.4614 -1.6010 -10.8137 -14.3659

JOB |

Energies

Energy Value Units
SCF Done: -1430.54553538 Eh
Zero-point correction 0.350263 Eh
Thermal correction to Energy 0.373904 Eh
Thermal correction to Enthalpy 0.374848 Eh
Thermal correction to Gibbs Free Energy 0.293149 Eh
Sum of electronic and zero-point Energies -1430.195273 Eh
Sum of electronic and thermal Energies -1430.171631 Eh
Sum of electronic and thermal Enthalpies -1430.170687 Eh
Sum of electronic and thermal Free Energies -1430.252386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9784 5.7333 -7.8277 9.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9765 -124.4097 -159.4118 2.6145 12.2044 4.5132

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