GENERAL INFO

Title: 000033295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 4 S 4
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: -2358.95185994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6492 -3.4592 4.0012 5.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4999 -178.0997 -175.0036 -9.0843 -5.1135 -1.8939

JOB |

Energies

Energy Value Units
SCF Done: -2358.95180814 Eh
Zero-point correction 0.396851 Eh
Thermal correction to Energy 0.421762 Eh
Thermal correction to Enthalpy 0.422706 Eh
Thermal correction to Gibbs Free Energy 0.339461 Eh
Sum of electronic and zero-point Energies -2358.554957 Eh
Sum of electronic and thermal Energies -2358.530046 Eh
Sum of electronic and thermal Enthalpies -2358.529102 Eh
Sum of electronic and thermal Free Energies -2358.612347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3128 -3.8813 -3.4074 5.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1274 -172.1505 -173.0801 13.4433 -7.6597 3.2085

Report data Creative Commons License
This HTML file Creative Commons License