GENERAL INFO

Title: 000128066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1636.72552593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0595 3.8705 -4.1990 6.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9603 -146.7659 -138.7030 1.3684 -0.3431 -0.4400

JOB |

Energies

Energy Value Units
SCF Done: -1636.72551236 Eh
Zero-point correction 0.357361 Eh
Thermal correction to Energy 0.380476 Eh
Thermal correction to Enthalpy 0.381420 Eh
Thermal correction to Gibbs Free Energy 0.301850 Eh
Sum of electronic and zero-point Energies -1636.368151 Eh
Sum of electronic and thermal Energies -1636.345037 Eh
Sum of electronic and thermal Enthalpies -1636.344092 Eh
Sum of electronic and thermal Free Energies -1636.423662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4962 2.4970 4.2895 6.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4102 -144.7583 -137.4669 -1.8259 -0.3842 0.8035

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