GENERAL INFO

Title: 000004963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 O 2 S 2
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: -1750.16106139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7522 0.0230 4.7653 6.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3665 -151.2404 -162.7695 -15.8735 8.4277 5.0930

JOB |

Energies

Energy Value Units
SCF Done: -1750.16100212 Eh
Zero-point correction 0.377213 Eh
Thermal correction to Energy 0.405155 Eh
Thermal correction to Enthalpy 0.406099 Eh
Thermal correction to Gibbs Free Energy 0.313471 Eh
Sum of electronic and zero-point Energies -1749.783789 Eh
Sum of electronic and thermal Energies -1749.755847 Eh
Sum of electronic and thermal Enthalpies -1749.754903 Eh
Sum of electronic and thermal Free Energies -1749.847531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7399 -0.4083 -4.7602 6.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8084 -148.8260 -163.4984 16.0794 -11.4019 5.1020

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