GENERAL INFO

Title: 000250259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O6S
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: -1501.81951281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2199 -3.5802 0.5379 5.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6694 -140.8518 -139.6008 6.3410 3.9744 3.4077

JOB |

Energies

Energy Value Units
SCF Done: -1501.81949021 Eh
Zero-point correction 0.311966 Eh
Thermal correction to Energy 0.336487 Eh
Thermal correction to Enthalpy 0.337431 Eh
Thermal correction to Gibbs Free Energy 0.251989 Eh
Sum of electronic and zero-point Energies -1501.507525 Eh
Sum of electronic and thermal Energies -1501.483003 Eh
Sum of electronic and thermal Enthalpies -1501.482059 Eh
Sum of electronic and thermal Free Energies -1501.567501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1914 -0.4749 1.9337 5.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4274 -151.9819 -140.9361 16.0932 0.6661 1.6911

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