GENERAL INFO

Title: 000230572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140696
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: -1048.74430224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5052 -4.4883 0.0309 4.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7122 -115.1625 -102.9215 -4.4689 7.4367 -4.4929

JOB |

Energies

Energy Value Units
SCF Done: -1048.74432598 Eh
Zero-point correction 0.260907 Eh
Thermal correction to Energy 0.277103 Eh
Thermal correction to Enthalpy 0.278047 Eh
Thermal correction to Gibbs Free Energy 0.215351 Eh
Sum of electronic and zero-point Energies -1048.483419 Eh
Sum of electronic and thermal Energies -1048.467223 Eh
Sum of electronic and thermal Enthalpies -1048.466279 Eh
Sum of electronic and thermal Free Energies -1048.528975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2165 -4.1555 -1.2849 4.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6800 -113.7168 -100.9929 6.0783 8.4935 2.2981

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