GENERAL INFO

Title: 000191989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 4 S 2
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: -1669.75965810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6749 3.3005 1.0339 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6430 -130.9978 -129.4235 14.5146 -4.1138 -3.0850

JOB |

Energies

Energy Value Units
SCF Done: -1669.75973618 Eh
Zero-point correction 0.227926 Eh
Thermal correction to Energy 0.247844 Eh
Thermal correction to Enthalpy 0.248788 Eh
Thermal correction to Gibbs Free Energy 0.176360 Eh
Sum of electronic and zero-point Energies -1669.531810 Eh
Sum of electronic and thermal Energies -1669.511892 Eh
Sum of electronic and thermal Enthalpies -1669.510948 Eh
Sum of electronic and thermal Free Energies -1669.583376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9169 -2.7039 1.1957 3.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0657 -139.0685 -129.0289 11.9350 3.9995 2.9710

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