GENERAL INFO

Title: 000035124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 5 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: -1141.83673453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0037 3.3077 -0.1237 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3818 -116.8834 -119.6896 -4.2563 -1.0798 0.4105

JOB |

Energies

Energy Value Units
SCF Done: -1141.83677934 Eh
Zero-point correction 0.346462 Eh
Thermal correction to Energy 0.368320 Eh
Thermal correction to Enthalpy 0.369264 Eh
Thermal correction to Gibbs Free Energy 0.294110 Eh
Sum of electronic and zero-point Energies -1141.490318 Eh
Sum of electronic and thermal Energies -1141.468459 Eh
Sum of electronic and thermal Enthalpies -1141.467515 Eh
Sum of electronic and thermal Free Energies -1141.542669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7400 -3.3773 0.1064 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9079 -116.2881 -119.6620 2.7774 1.2585 0.0907

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