GENERAL INFO

Title: 000224375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2OS
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: -1048.72044278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5289 2.7601 -1.7354 3.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3046 -109.9860 -100.5159 0.1806 -11.1798 11.2034

JOB |

Energies

Energy Value Units
SCF Done: -1048.72042401 Eh
Zero-point correction 0.263370 Eh
Thermal correction to Energy 0.278515 Eh
Thermal correction to Enthalpy 0.279459 Eh
Thermal correction to Gibbs Free Energy 0.219617 Eh
Sum of electronic and zero-point Energies -1048.457054 Eh
Sum of electronic and thermal Energies -1048.441909 Eh
Sum of electronic and thermal Enthalpies -1048.440965 Eh
Sum of electronic and thermal Free Energies -1048.500807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8080 -2.6018 1.7119 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1349 -110.0370 -97.2521 -0.2442 10.3280 11.4636

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