GENERAL INFO

Title: 000163644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 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: -1466.35043071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1770 -2.6237 -6.5341 8.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0335 -147.0197 -161.8742 -7.8225 -5.1196 2.0313

JOB |

Energies

Energy Value Units
SCF Done: -1466.35044584 Eh
Zero-point correction 0.395358 Eh
Thermal correction to Energy 0.421457 Eh
Thermal correction to Enthalpy 0.422401 Eh
Thermal correction to Gibbs Free Energy 0.335687 Eh
Sum of electronic and zero-point Energies -1465.955088 Eh
Sum of electronic and thermal Energies -1465.928989 Eh
Sum of electronic and thermal Enthalpies -1465.928044 Eh
Sum of electronic and thermal Free Energies -1466.014759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3544 -0.5134 6.9141 8.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4809 -149.7404 -159.0501 6.2419 -7.0207 -5.1346

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