GENERAL INFO

Title: 000187639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1571.68350653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2622 2.4158 0.2618 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4968 -172.5456 -178.5076 -4.5934 6.5500 -8.5948

JOB |

Energies

Energy Value Units
SCF Done: -1571.68355216 Eh
Zero-point correction 0.486627 Eh
Thermal correction to Energy 0.517340 Eh
Thermal correction to Enthalpy 0.518284 Eh
Thermal correction to Gibbs Free Energy 0.421988 Eh
Sum of electronic and zero-point Energies -1571.196925 Eh
Sum of electronic and thermal Energies -1571.166212 Eh
Sum of electronic and thermal Enthalpies -1571.165268 Eh
Sum of electronic and thermal Free Energies -1571.261565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1716 3.4392 -0.0337 4.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1636 -173.9446 -178.8536 -2.1404 8.2480 5.5600

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