GENERAL INFO

Title: 000032718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 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: -1328.99385058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1841 0.0750 0.6501 5.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3174 -135.1989 -133.2887 -7.8485 5.0477 1.3976

JOB |

Energies

Energy Value Units
SCF Done: -1328.99385034 Eh
Zero-point correction 0.339529 Eh
Thermal correction to Energy 0.363119 Eh
Thermal correction to Enthalpy 0.364063 Eh
Thermal correction to Gibbs Free Energy 0.284006 Eh
Sum of electronic and zero-point Energies -1328.654322 Eh
Sum of electronic and thermal Energies -1328.630732 Eh
Sum of electronic and thermal Enthalpies -1328.629788 Eh
Sum of electronic and thermal Free Energies -1328.709844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1927 -0.0546 0.5804 5.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6265 -135.2137 -133.3899 -8.3093 -4.8325 -1.4218

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