GENERAL INFO

Title: 000272769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170995
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: -1140.84421060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1395 3.8217 -1.0053 3.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3503 -125.8749 -106.0511 -9.0460 -2.5727 2.1747

JOB |

Energies

Energy Value Units
SCF Done: -1140.84415258 Eh
Zero-point correction 0.257439 Eh
Thermal correction to Energy 0.274308 Eh
Thermal correction to Enthalpy 0.275252 Eh
Thermal correction to Gibbs Free Energy 0.211079 Eh
Sum of electronic and zero-point Energies -1140.586713 Eh
Sum of electronic and thermal Energies -1140.569844 Eh
Sum of electronic and thermal Enthalpies -1140.568900 Eh
Sum of electronic and thermal Free Energies -1140.633073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3366 -3.0458 2.4980 3.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9749 -124.6065 -109.8982 6.0382 -0.4483 8.8047

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