GENERAL INFO

Title: 000051751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1395.02871047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2786 -2.0912 -3.4231 5.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0915 -131.3056 -155.9420 9.2462 -1.7930 -5.5257

JOB |

Energies

Energy Value Units
SCF Done: -1395.02881052 Eh
Zero-point correction 0.392092 Eh
Thermal correction to Energy 0.417070 Eh
Thermal correction to Enthalpy 0.418014 Eh
Thermal correction to Gibbs Free Energy 0.333234 Eh
Sum of electronic and zero-point Energies -1394.636719 Eh
Sum of electronic and thermal Energies -1394.611741 Eh
Sum of electronic and thermal Enthalpies -1394.610797 Eh
Sum of electronic and thermal Free Energies -1394.695576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7317 0.9004 3.3448 5.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8009 -134.5461 -156.4344 -5.8629 3.8378 -4.3695

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