GENERAL INFO

Title: 000110915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -920.695757735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6361 -1.3545 0.0116 2.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4052 -98.7804 -91.8552 -2.0202 1.2338 -0.4430

JOB |

Energies

Energy Value Units
SCF Done: -920.695789906 Eh
Zero-point correction 0.288034 Eh
Thermal correction to Energy 0.301010 Eh
Thermal correction to Enthalpy 0.301955 Eh
Thermal correction to Gibbs Free Energy 0.248822 Eh
Sum of electronic and zero-point Energies -920.407756 Eh
Sum of electronic and thermal Energies -920.394780 Eh
Sum of electronic and thermal Enthalpies -920.393835 Eh
Sum of electronic and thermal Free Energies -920.446967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6236 -1.3657 -0.0983 2.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4551 -98.3598 -91.8174 2.3299 1.3870 0.0596

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