GENERAL INFO

Title: 000036843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.746074795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0332 -0.5132 -0.9626 5.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4470 -90.1881 -87.8044 6.6167 8.4615 1.0480

JOB |

Energies

Energy Value Units
SCF Done: -994.746086038 Eh
Zero-point correction 0.346962 Eh
Thermal correction to Energy 0.365397 Eh
Thermal correction to Enthalpy 0.366342 Eh
Thermal correction to Gibbs Free Energy 0.300058 Eh
Sum of electronic and zero-point Energies -994.399124 Eh
Sum of electronic and thermal Energies -994.380689 Eh
Sum of electronic and thermal Enthalpies -994.379744 Eh
Sum of electronic and thermal Free Energies -994.446028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7999 0.8794 0.2117 4.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0858 -89.2474 -90.6634 -1.5732 -2.0968 0.8079

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