GENERAL INFO

Title: 000211659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O6S4
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: -2775.44772689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3428 8.8634 3.5898 10.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5191 -213.4836 -199.0337 9.2453 -13.6321 -3.1981

JOB |

Energies

Energy Value Units
SCF Done: -2775.44768682 Eh
Zero-point correction 0.395766 Eh
Thermal correction to Energy 0.427053 Eh
Thermal correction to Enthalpy 0.427997 Eh
Thermal correction to Gibbs Free Energy 0.328662 Eh
Sum of electronic and zero-point Energies -2775.051920 Eh
Sum of electronic and thermal Energies -2775.020634 Eh
Sum of electronic and thermal Enthalpies -2775.019690 Eh
Sum of electronic and thermal Free Energies -2775.119025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3335 -9.4786 -1.3026 10.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7072 -213.7042 -191.7824 -7.7288 19.7555 -1.5437

Report data Creative Commons License
This HTML file Creative Commons License