GENERAL INFO

Title: 000272322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O3S
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: -1543.72239742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4528 0.5348 2.9462 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8010 -137.6047 -173.6217 -6.6170 -15.8276 1.0850

JOB |

Energies

Energy Value Units
SCF Done: -1543.72237565 Eh
Zero-point correction 0.358863 Eh
Thermal correction to Energy 0.384245 Eh
Thermal correction to Enthalpy 0.385189 Eh
Thermal correction to Gibbs Free Energy 0.299290 Eh
Sum of electronic and zero-point Energies -1543.363513 Eh
Sum of electronic and thermal Energies -1543.338131 Eh
Sum of electronic and thermal Enthalpies -1543.337187 Eh
Sum of electronic and thermal Free Energies -1543.423086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9244 0.3063 -2.8675 3.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1032 -139.3549 -177.4517 -4.0573 8.1321 3.6244

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