GENERAL INFO

Title: 000253664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158208
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: -1307.94244032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7523 3.4117 -1.5010 8.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9385 -140.1726 -136.3475 14.5133 -7.6751 3.2865

JOB |

Energies

Energy Value Units
SCF Done: -1307.94239528 Eh
Zero-point correction 0.331087 Eh
Thermal correction to Energy 0.353289 Eh
Thermal correction to Enthalpy 0.354233 Eh
Thermal correction to Gibbs Free Energy 0.275806 Eh
Sum of electronic and zero-point Energies -1307.611309 Eh
Sum of electronic and thermal Energies -1307.589107 Eh
Sum of electronic and thermal Enthalpies -1307.588162 Eh
Sum of electronic and thermal Free Energies -1307.666590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2406 0.3140 2.4440 8.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4368 -129.6810 -137.0798 -9.9502 11.3924 -1.6030

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