GENERAL INFO

Title: 000212755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N2OS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1049.06424538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1666 1.6381 -0.1613 12.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6295 -90.9121 -93.4163 4.3274 6.6987 3.4904

JOB |

Energies

Energy Value Units
SCF Done: -1049.06421659 Eh
Zero-point correction 0.274075 Eh
Thermal correction to Energy 0.289733 Eh
Thermal correction to Enthalpy 0.290677 Eh
Thermal correction to Gibbs Free Energy 0.231156 Eh
Sum of electronic and zero-point Energies -1048.790141 Eh
Sum of electronic and thermal Energies -1048.774484 Eh
Sum of electronic and thermal Enthalpies -1048.773540 Eh
Sum of electronic and thermal Free Energies -1048.833060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3219 -1.4512 1.4366 10.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4882 -89.8441 -94.9592 -1.1857 0.2035 2.2163

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