GENERAL INFO

Title: 000102370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 S 2
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: -1412.38186465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8814 -2.5905 -0.2554 2.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7653 -104.8968 -107.2807 7.9713 -11.2015 -9.4918

JOB |

Energies

Energy Value Units
SCF Done: -1412.38192206 Eh
Zero-point correction 0.320951 Eh
Thermal correction to Energy 0.339948 Eh
Thermal correction to Enthalpy 0.340892 Eh
Thermal correction to Gibbs Free Energy 0.271751 Eh
Sum of electronic and zero-point Energies -1412.060971 Eh
Sum of electronic and thermal Energies -1412.041974 Eh
Sum of electronic and thermal Enthalpies -1412.041030 Eh
Sum of electronic and thermal Free Energies -1412.110171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5648 1.5832 0.7924 2.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1371 -97.8802 -116.3338 -8.7811 -1.1171 -0.0406

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