GENERAL INFO

Title: 000253871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158036
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: -1509.24596446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5721 0.6654 0.1931 5.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3251 -173.5828 -165.2763 -3.1919 -0.2898 0.1858

JOB |

Energies

Energy Value Units
SCF Done: -1509.24597155 Eh
Zero-point correction 0.491960 Eh
Thermal correction to Energy 0.522369 Eh
Thermal correction to Enthalpy 0.523313 Eh
Thermal correction to Gibbs Free Energy 0.424633 Eh
Sum of electronic and zero-point Energies -1508.754011 Eh
Sum of electronic and thermal Energies -1508.723603 Eh
Sum of electronic and thermal Enthalpies -1508.722658 Eh
Sum of electronic and thermal Free Energies -1508.821339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5691 -0.6994 0.1521 5.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0495 -173.6792 -165.3197 -3.9558 0.1489 -0.6080

Report data Creative Commons License
This HTML file Creative Commons License