GENERAL INFO

Title: 000052176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1469.97910737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4229 0.0347 -1.5447 1.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7772 -152.2278 -162.0094 -1.0986 6.1020 -11.0236

JOB |

Energies

Energy Value Units
SCF Done: -1469.97912126 Eh
Zero-point correction 0.382125 Eh
Thermal correction to Energy 0.406934 Eh
Thermal correction to Enthalpy 0.407878 Eh
Thermal correction to Gibbs Free Energy 0.322955 Eh
Sum of electronic and zero-point Energies -1469.596996 Eh
Sum of electronic and thermal Energies -1469.572187 Eh
Sum of electronic and thermal Enthalpies -1469.571243 Eh
Sum of electronic and thermal Free Energies -1469.656166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 0.0950 -1.5445 1.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3999 -152.6284 -162.3200 -0.2083 -9.0117 8.6731

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