GENERAL INFO

Title: 000244273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O8S2
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: -2050.94119242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 0.0310 -6.9852 6.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2376 -179.3997 -169.7376 -14.2651 -0.0875 -0.0252

JOB |

Energies

Energy Value Units
SCF Done: -2050.94123679 Eh
Zero-point correction 0.339760 Eh
Thermal correction to Energy 0.369427 Eh
Thermal correction to Enthalpy 0.370372 Eh
Thermal correction to Gibbs Free Energy 0.272981 Eh
Sum of electronic and zero-point Energies -2050.601476 Eh
Sum of electronic and thermal Energies -2050.571809 Eh
Sum of electronic and thermal Enthalpies -2050.570865 Eh
Sum of electronic and thermal Free Energies -2050.668256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -0.0081 6.9854 6.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4738 -184.1564 -165.2185 8.4040 0.0358 -0.0074

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