GENERAL INFO

Title: 000202203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 1 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: -1302.57556348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3537 -2.5115 -3.6503 5.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0157 -134.9382 -145.9728 -7.6331 -8.3148 -3.6436

JOB |

Energies

Energy Value Units
SCF Done: -1302.57558757 Eh
Zero-point correction 0.380164 Eh
Thermal correction to Energy 0.400930 Eh
Thermal correction to Enthalpy 0.401874 Eh
Thermal correction to Gibbs Free Energy 0.329991 Eh
Sum of electronic and zero-point Energies -1302.195424 Eh
Sum of electronic and thermal Energies -1302.174658 Eh
Sum of electronic and thermal Enthalpies -1302.173713 Eh
Sum of electronic and thermal Free Energies -1302.245596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6229 -2.4434 -3.4327 5.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0926 -134.1518 -144.3662 -7.1121 -7.8890 -3.2182

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