GENERAL INFO

Title: 000108320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 3 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: -1451.59177178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2142 -3.1868 4.2391 5.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1936 -139.2620 -168.4249 8.8172 40.4888 2.7324

JOB |

Energies

Energy Value Units
SCF Done: -1451.59187316 Eh
Zero-point correction 0.360499 Eh
Thermal correction to Energy 0.385189 Eh
Thermal correction to Enthalpy 0.386133 Eh
Thermal correction to Gibbs Free Energy 0.305022 Eh
Sum of electronic and zero-point Energies -1451.231374 Eh
Sum of electronic and thermal Energies -1451.206684 Eh
Sum of electronic and thermal Enthalpies -1451.205740 Eh
Sum of electronic and thermal Free Energies -1451.286852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0222 2.7288 4.6351 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2542 -138.7116 -164.8643 12.5462 -37.4620 -0.4532

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