GENERAL INFO

Title: 000215579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2OS
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: -1049.90353944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5472 -3.3419 2.9112 4.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1018 -107.0308 -103.1327 6.5753 9.7644 2.7957

JOB |

Energies

Energy Value Units
SCF Done: -1049.90345974 Eh
Zero-point correction 0.280719 Eh
Thermal correction to Energy 0.297613 Eh
Thermal correction to Enthalpy 0.298557 Eh
Thermal correction to Gibbs Free Energy 0.232602 Eh
Sum of electronic and zero-point Energies -1049.622740 Eh
Sum of electronic and thermal Energies -1049.605847 Eh
Sum of electronic and thermal Enthalpies -1049.604902 Eh
Sum of electronic and thermal Free Energies -1049.670858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6910 -4.0215 -0.9536 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3369 -107.6622 -104.7302 -3.9062 10.7819 -2.5841

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