GENERAL INFO

Title: 000214872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3OS
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: -1140.83019715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8358 -1.9692 0.4186 6.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0081 -103.8955 -112.0528 8.6825 1.4136 -4.6412

JOB |

Energies

Energy Value Units
SCF Done: -1140.83021505 Eh
Zero-point correction 0.257235 Eh
Thermal correction to Energy 0.275106 Eh
Thermal correction to Enthalpy 0.276050 Eh
Thermal correction to Gibbs Free Energy 0.209259 Eh
Sum of electronic and zero-point Energies -1140.572980 Eh
Sum of electronic and thermal Energies -1140.555109 Eh
Sum of electronic and thermal Enthalpies -1140.554165 Eh
Sum of electronic and thermal Free Energies -1140.620956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7124 2.3203 -0.2998 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2153 -104.5642 -112.7341 -9.8991 -1.7411 -3.8934

Report data Creative Commons License
This HTML file Creative Commons License