GENERAL INFO

Title: 000072892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45430
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: -1747.90857665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -7.9958 -1.5168 8.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7997 -155.8046 -144.2868 0.3285 -1.0664 -3.0862

JOB |

Energies

Energy Value Units
SCF Done: -1747.90856736 Eh
Zero-point correction 0.280128 Eh
Thermal correction to Energy 0.302254 Eh
Thermal correction to Enthalpy 0.303198 Eh
Thermal correction to Gibbs Free Energy 0.225697 Eh
Sum of electronic and zero-point Energies -1747.628439 Eh
Sum of electronic and thermal Energies -1747.606313 Eh
Sum of electronic and thermal Enthalpies -1747.605369 Eh
Sum of electronic and thermal Free Energies -1747.682870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -8.1245 0.4761 8.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8118 -156.2990 -143.6152 -0.3691 -1.3583 0.9814

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