GENERAL INFO

Title: 000255752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32N4O2S
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: -1509.24357779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3607 1.2137 -0.3771 4.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5077 -168.5479 -168.9588 -3.8644 3.4528 2.1643

JOB |

Energies

Energy Value Units
SCF Done: -1509.24370773 Eh
Zero-point correction 0.491914 Eh
Thermal correction to Energy 0.521931 Eh
Thermal correction to Enthalpy 0.522876 Eh
Thermal correction to Gibbs Free Energy 0.428550 Eh
Sum of electronic and zero-point Energies -1508.751794 Eh
Sum of electronic and thermal Energies -1508.721776 Eh
Sum of electronic and thermal Enthalpies -1508.720832 Eh
Sum of electronic and thermal Free Energies -1508.815158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4882 0.5774 0.3857 4.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2625 -167.4551 -169.0529 4.7437 4.0769 -1.7024

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