GENERAL INFO

Title: 000005478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 4 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: -1351.13688524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8434 -0.2726 -1.4403 3.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7913 -143.8934 -134.9984 1.0955 -3.2737 11.6056

JOB |

Energies

Energy Value Units
SCF Done: -1351.13694648 Eh
Zero-point correction 0.371508 Eh
Thermal correction to Energy 0.394812 Eh
Thermal correction to Enthalpy 0.395756 Eh
Thermal correction to Gibbs Free Energy 0.315979 Eh
Sum of electronic and zero-point Energies -1350.765439 Eh
Sum of electronic and thermal Energies -1350.742134 Eh
Sum of electronic and thermal Enthalpies -1350.741190 Eh
Sum of electronic and thermal Free Energies -1350.820967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8314 -0.7177 1.3014 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0668 -151.6274 -127.0911 0.3763 2.0347 3.3558

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