GENERAL INFO

Title: 000295818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O6S
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: -1500.43677493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7480 -5.5359 1.0646 7.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1991 -156.6932 -148.3392 14.2999 10.1766 0.1011

JOB |

Energies

Energy Value Units
SCF Done: -1500.43680589 Eh
Zero-point correction 0.288067 Eh
Thermal correction to Energy 0.311980 Eh
Thermal correction to Enthalpy 0.312924 Eh
Thermal correction to Gibbs Free Energy 0.230566 Eh
Sum of electronic and zero-point Energies -1500.148738 Eh
Sum of electronic and thermal Energies -1500.124826 Eh
Sum of electronic and thermal Enthalpies -1500.123882 Eh
Sum of electronic and thermal Free Energies -1500.206240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8806 -5.5236 0.0411 7.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6452 -155.0044 -148.7680 10.9950 11.2199 -0.0595

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