GENERAL INFO

Title: 000270934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5OS
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: -1253.79450126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3502 0.5079 -1.1350 5.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5645 -123.5997 -133.4665 -14.2191 1.6381 5.7184

JOB |

Energies

Energy Value Units
SCF Done: -1253.79449277 Eh
Zero-point correction 0.334761 Eh
Thermal correction to Energy 0.356468 Eh
Thermal correction to Enthalpy 0.357412 Eh
Thermal correction to Gibbs Free Energy 0.280987 Eh
Sum of electronic and zero-point Energies -1253.459732 Eh
Sum of electronic and thermal Energies -1253.438025 Eh
Sum of electronic and thermal Enthalpies -1253.437081 Eh
Sum of electronic and thermal Free Energies -1253.513505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3041 -0.9666 1.0554 5.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3738 -128.1771 -129.6348 13.3348 2.8382 7.6359

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