GENERAL INFO

Title: 000263095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4S4
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: -2544.21007798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7419 0.6761 1.5073 1.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7460 -168.3659 -181.0322 -3.4689 -13.8205 0.3414

JOB |

Energies

Energy Value Units
SCF Done: -2544.21010091 Eh
Zero-point correction 0.281696 Eh
Thermal correction to Energy 0.309550 Eh
Thermal correction to Enthalpy 0.310494 Eh
Thermal correction to Gibbs Free Energy 0.215333 Eh
Sum of electronic and zero-point Energies -2543.928405 Eh
Sum of electronic and thermal Energies -2543.900551 Eh
Sum of electronic and thermal Enthalpies -2543.899607 Eh
Sum of electronic and thermal Free Energies -2543.994768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 -1.5068 -0.5481 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6771 -180.6232 -168.0952 -7.0713 -8.9166 2.3190

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