GENERAL INFO

Title: 000174095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1412.04572925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3915 -2.9218 -0.6542 3.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3727 -141.0624 -153.1949 -1.9464 -2.2151 -0.6258

JOB |

Energies

Energy Value Units
SCF Done: -1412.04572039 Eh
Zero-point correction 0.391164 Eh
Thermal correction to Energy 0.414195 Eh
Thermal correction to Enthalpy 0.415139 Eh
Thermal correction to Gibbs Free Energy 0.335558 Eh
Sum of electronic and zero-point Energies -1411.654556 Eh
Sum of electronic and thermal Energies -1411.631525 Eh
Sum of electronic and thermal Enthalpies -1411.630581 Eh
Sum of electronic and thermal Free Energies -1411.710162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 2.9954 0.1422 3.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2054 -141.6295 -152.6898 2.0127 1.7714 -2.9775

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