GENERAL INFO

Title: 000112284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 4 S 4
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: -2541.66324835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5175 -3.2998 -6.5184 7.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3763 -193.8176 -175.6199 19.0246 -2.3047 7.8172

JOB |

Energies

Energy Value Units
SCF Done: -2541.66325342 Eh
Zero-point correction 0.238728 Eh
Thermal correction to Energy 0.263392 Eh
Thermal correction to Enthalpy 0.264336 Eh
Thermal correction to Gibbs Free Energy 0.180131 Eh
Sum of electronic and zero-point Energies -2541.424526 Eh
Sum of electronic and thermal Energies -2541.399861 Eh
Sum of electronic and thermal Enthalpies -2541.398917 Eh
Sum of electronic and thermal Free Energies -2541.483123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8849 7.0205 -0.8988 7.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1177 -167.1853 -184.0798 10.6011 26.8670 2.9308

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