GENERAL INFO

Title: 000280471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O2S
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: -1469.80121091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8069 2.0048 -0.3449 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1319 -150.7107 -149.7766 -9.4727 12.6164 -4.5441

JOB |

Energies

Energy Value Units
SCF Done: -1469.80123415 Eh
Zero-point correction 0.375845 Eh
Thermal correction to Energy 0.400659 Eh
Thermal correction to Enthalpy 0.401603 Eh
Thermal correction to Gibbs Free Energy 0.316162 Eh
Sum of electronic and zero-point Energies -1469.425389 Eh
Sum of electronic and thermal Energies -1469.400575 Eh
Sum of electronic and thermal Enthalpies -1469.399631 Eh
Sum of electronic and thermal Free Energies -1469.485072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 2.6442 0.6394 2.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6263 -153.5369 -153.2281 4.0603 7.8805 2.6919

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