GENERAL INFO

Title: 000013481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 O 4 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: -1463.05155334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4945 -0.4906 3.7191 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1121 -112.9192 -154.7475 -18.3662 -13.0790 -12.0846

JOB |

Energies

Energy Value Units
SCF Done: -1463.05156740 Eh
Zero-point correction 0.354737 Eh
Thermal correction to Energy 0.380763 Eh
Thermal correction to Enthalpy 0.381707 Eh
Thermal correction to Gibbs Free Energy 0.295708 Eh
Sum of electronic and zero-point Energies -1462.696831 Eh
Sum of electronic and thermal Energies -1462.670805 Eh
Sum of electronic and thermal Enthalpies -1462.669860 Eh
Sum of electronic and thermal Free Energies -1462.755859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 -0.3700 3.8124 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8126 -111.3902 -152.5658 -17.8656 -14.1603 -10.1981

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