GENERAL INFO

Title: 000227751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5S
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: -1176.31859257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0994 1.7309 2.4826 3.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6141 -126.8018 -111.0890 -6.3339 12.6181 -3.5017

JOB |

Energies

Energy Value Units
SCF Done: -1176.31858972 Eh
Zero-point correction 0.288737 Eh
Thermal correction to Energy 0.306609 Eh
Thermal correction to Enthalpy 0.307554 Eh
Thermal correction to Gibbs Free Energy 0.241005 Eh
Sum of electronic and zero-point Energies -1176.029853 Eh
Sum of electronic and thermal Energies -1176.011980 Eh
Sum of electronic and thermal Enthalpies -1176.011036 Eh
Sum of electronic and thermal Free Energies -1176.077584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 3.0844 0.4483 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6130 -116.1724 -121.2791 -10.0595 10.4076 -8.6239

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