GENERAL INFO

Title: 000135574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1281.01431795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2336 -1.7622 -0.1857 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8178 -116.3671 -124.8764 2.2773 5.1738 11.7835

JOB |

Energies

Energy Value Units
SCF Done: -1281.01434121 Eh
Zero-point correction 0.374638 Eh
Thermal correction to Energy 0.395442 Eh
Thermal correction to Enthalpy 0.396386 Eh
Thermal correction to Gibbs Free Energy 0.324780 Eh
Sum of electronic and zero-point Energies -1280.639704 Eh
Sum of electronic and thermal Energies -1280.618899 Eh
Sum of electronic and thermal Enthalpies -1280.617955 Eh
Sum of electronic and thermal Free Energies -1280.689561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2243 0.6884 1.3388 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8647 -110.0573 -131.6067 4.4852 -1.8449 5.7920

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