GENERAL INFO

Title: 000186115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 3 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: -1070.49806358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4104 1.3337 -1.4210 3.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1528 -103.6917 -109.9887 -6.6467 5.2580 -9.7398

JOB |

Energies

Energy Value Units
SCF Done: -1070.49796906 Eh
Zero-point correction 0.341151 Eh
Thermal correction to Energy 0.361925 Eh
Thermal correction to Enthalpy 0.362869 Eh
Thermal correction to Gibbs Free Energy 0.292312 Eh
Sum of electronic and zero-point Energies -1070.156818 Eh
Sum of electronic and thermal Energies -1070.136044 Eh
Sum of electronic and thermal Enthalpies -1070.135100 Eh
Sum of electronic and thermal Free Energies -1070.205657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3860 1.7690 -0.8877 3.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8926 -99.0296 -114.8092 -7.7368 2.8415 -6.2831

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