GENERAL INFO

Title: 000093486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1355.77685938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6914 -1.7159 -0.7674 2.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8585 -149.6977 -129.7750 -6.4258 -7.4207 -5.6507

JOB |

Energies

Energy Value Units
SCF Done: -1355.77682710 Eh
Zero-point correction 0.362287 Eh
Thermal correction to Energy 0.385162 Eh
Thermal correction to Enthalpy 0.386106 Eh
Thermal correction to Gibbs Free Energy 0.308268 Eh
Sum of electronic and zero-point Energies -1355.414540 Eh
Sum of electronic and thermal Energies -1355.391665 Eh
Sum of electronic and thermal Enthalpies -1355.390721 Eh
Sum of electronic and thermal Free Energies -1355.468559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5422 -1.8084 0.6697 2.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8314 -151.1132 -131.2723 6.5956 -5.8899 3.9116

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