GENERAL INFO

Title: 000002667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1748.23946015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6346 -1.3997 1.8689 3.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8891 -150.1810 -144.1392 -8.5965 7.4844 5.2109

JOB |

Energies

Energy Value Units
SCF Done: -1748.23946511 Eh
Zero-point correction 0.281804 Eh
Thermal correction to Energy 0.304986 Eh
Thermal correction to Enthalpy 0.305930 Eh
Thermal correction to Gibbs Free Energy 0.223327 Eh
Sum of electronic and zero-point Energies -1747.957662 Eh
Sum of electronic and thermal Energies -1747.934479 Eh
Sum of electronic and thermal Enthalpies -1747.933535 Eh
Sum of electronic and thermal Free Energies -1748.016138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5986 -2.4529 1.9536 3.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5816 -156.1160 -145.3062 -2.4755 4.2981 8.6172

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