GENERAL INFO

Title: 000034446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21286
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: -2358.95382339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3466 -1.6570 1.2985 2.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4487 -162.0908 -172.8595 -7.0301 -2.0363 0.7241

JOB |

Energies

Energy Value Units
SCF Done: -2358.95377625 Eh
Zero-point correction 0.395418 Eh
Thermal correction to Energy 0.419114 Eh
Thermal correction to Enthalpy 0.420058 Eh
Thermal correction to Gibbs Free Energy 0.339920 Eh
Sum of electronic and zero-point Energies -2358.558358 Eh
Sum of electronic and thermal Energies -2358.534663 Eh
Sum of electronic and thermal Enthalpies -2358.533718 Eh
Sum of electronic and thermal Free Energies -2358.613856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 -1.4941 1.3979 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4322 -172.2515 -163.9975 -3.5812 -1.2824 -0.6151

Report data Creative Commons License
This HTML file Creative Commons License