GENERAL INFO

Title: 000126729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 S 1
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: -973.932875329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6671 -0.8966 0.0201 18.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5863 -91.8081 -82.4870 -6.8494 -0.1712 -0.4988

JOB |

Energies

Energy Value Units
SCF Done: -973.932855071 Eh
Zero-point correction 0.268820 Eh
Thermal correction to Energy 0.284962 Eh
Thermal correction to Enthalpy 0.285906 Eh
Thermal correction to Gibbs Free Energy 0.221765 Eh
Sum of electronic and zero-point Energies -973.664035 Eh
Sum of electronic and thermal Energies -973.647893 Eh
Sum of electronic and thermal Enthalpies -973.646949 Eh
Sum of electronic and thermal Free Energies -973.711090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9125 0.0024 1.0921 19.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7867 -82.4611 -91.5530 -0.0225 -7.7384 -0.0091

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