GENERAL INFO

Title: 000202209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2S2
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: -1831.11914508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9050 5.6127 -1.9200 9.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2500 -167.6256 -156.8561 3.9547 -13.1191 -7.7356

JOB |

Energies

Energy Value Units
SCF Done: -1831.11903943 Eh
Zero-point correction 0.399631 Eh
Thermal correction to Energy 0.427263 Eh
Thermal correction to Enthalpy 0.428207 Eh
Thermal correction to Gibbs Free Energy 0.337306 Eh
Sum of electronic and zero-point Energies -1830.719409 Eh
Sum of electronic and thermal Energies -1830.691777 Eh
Sum of electronic and thermal Enthalpies -1830.690833 Eh
Sum of electronic and thermal Free Energies -1830.781733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3138 4.6214 4.7782 9.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4799 -155.6810 -168.6937 -12.7947 1.0070 6.3693

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