GENERAL INFO

Title: 000258525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N6OS
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: -1307.90780999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8601 2.2736 0.0167 2.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0440 -142.0541 -131.1645 6.6754 0.0292 -0.0857

JOB |

Energies

Energy Value Units
SCF Done: -1307.90780967 Eh
Zero-point correction 0.330201 Eh
Thermal correction to Energy 0.352610 Eh
Thermal correction to Enthalpy 0.353555 Eh
Thermal correction to Gibbs Free Energy 0.274806 Eh
Sum of electronic and zero-point Energies -1307.577609 Eh
Sum of electronic and thermal Energies -1307.555199 Eh
Sum of electronic and thermal Enthalpies -1307.554255 Eh
Sum of electronic and thermal Free Energies -1307.633003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8592 2.2744 -0.0013 2.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9912 -141.8113 -131.1639 -7.1485 0.0013 0.0105

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