GENERAL INFO

Title: 000033624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21737
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: -1351.13573479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7682 2.2267 0.5380 4.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3181 -147.8528 -133.3095 -1.6793 -2.5949 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -1351.13563404 Eh
Zero-point correction 0.371126 Eh
Thermal correction to Energy 0.392758 Eh
Thermal correction to Enthalpy 0.393703 Eh
Thermal correction to Gibbs Free Energy 0.319687 Eh
Sum of electronic and zero-point Energies -1350.764508 Eh
Sum of electronic and thermal Energies -1350.742876 Eh
Sum of electronic and thermal Enthalpies -1350.741931 Eh
Sum of electronic and thermal Free Energies -1350.815947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9290 1.9343 0.5210 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9825 -147.5827 -133.3453 -0.4794 -2.5529 -0.1927

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