GENERAL INFO

Title: 000001612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 6 S 3
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: -2256.87561039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8290 3.6299 -3.5416 8.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3954 -183.0780 -149.1084 -2.3896 8.0120 6.4034

JOB |

Energies

Energy Value Units
SCF Done: -2256.87563526 Eh
Zero-point correction 0.259417 Eh
Thermal correction to Energy 0.285020 Eh
Thermal correction to Enthalpy 0.285964 Eh
Thermal correction to Gibbs Free Energy 0.201284 Eh
Sum of electronic and zero-point Energies -2256.616219 Eh
Sum of electronic and thermal Energies -2256.590616 Eh
Sum of electronic and thermal Enthalpies -2256.589671 Eh
Sum of electronic and thermal Free Energies -2256.674352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7615 1.8850 -4.8040 8.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6944 -173.4077 -159.1367 2.0321 6.7082 15.7474

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