GENERAL INFO

Title: 000236599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3S
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: -989.561978326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3952 -2.2764 -2.6753 3.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8819 -102.5037 -101.3190 -2.1166 3.1818 -10.6910

JOB |

Energies

Energy Value Units
SCF Done: -989.561976818 Eh
Zero-point correction 0.242190 Eh
Thermal correction to Energy 0.257402 Eh
Thermal correction to Enthalpy 0.258347 Eh
Thermal correction to Gibbs Free Energy 0.199413 Eh
Sum of electronic and zero-point Energies -989.319787 Eh
Sum of electronic and thermal Energies -989.304574 Eh
Sum of electronic and thermal Enthalpies -989.303630 Eh
Sum of electronic and thermal Free Energies -989.362564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5253 2.2961 -2.6365 3.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3366 -98.4184 -106.2145 -4.7411 -0.3438 10.5916

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