GENERAL INFO

Title: 000268939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3OS
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: -1178.87969584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8124 4.3305 3.4362 8.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1226 -124.5232 -115.7166 2.4914 -16.0754 -5.8645

JOB |

Energies

Energy Value Units
SCF Done: -1178.87967084 Eh
Zero-point correction 0.260766 Eh
Thermal correction to Energy 0.281214 Eh
Thermal correction to Enthalpy 0.282158 Eh
Thermal correction to Gibbs Free Energy 0.207848 Eh
Sum of electronic and zero-point Energies -1178.618905 Eh
Sum of electronic and thermal Energies -1178.598457 Eh
Sum of electronic and thermal Enthalpies -1178.597513 Eh
Sum of electronic and thermal Free Energies -1178.671823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9071 4.5215 3.0016 8.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9559 -126.8770 -114.2410 -1.4602 -16.5685 -6.6967

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