GENERAL INFO

Title: 000249326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O4S2
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: -1594.46442129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7651 5.1600 2.6926 5.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2425 -125.3250 -124.0205 -8.3234 -5.4792 -1.3936

JOB |

Energies

Energy Value Units
SCF Done: -1594.46443904 Eh
Zero-point correction 0.231190 Eh
Thermal correction to Energy 0.252221 Eh
Thermal correction to Enthalpy 0.253165 Eh
Thermal correction to Gibbs Free Energy 0.178432 Eh
Sum of electronic and zero-point Energies -1594.233249 Eh
Sum of electronic and thermal Energies -1594.212218 Eh
Sum of electronic and thermal Enthalpies -1594.211274 Eh
Sum of electronic and thermal Free Energies -1594.286007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2071 4.6602 -3.3593 5.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2163 -125.0236 -123.9012 6.3414 -5.8427 1.1383

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