GENERAL INFO

Title: 000067263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 6 S 1
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: -1498.07065238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1374 3.8602 3.9593 6.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5215 -144.9982 -133.2099 -12.5122 -3.6597 -15.5680

JOB |

Energies

Energy Value Units
SCF Done: -1498.07064292 Eh
Zero-point correction 0.245503 Eh
Thermal correction to Energy 0.266717 Eh
Thermal correction to Enthalpy 0.267661 Eh
Thermal correction to Gibbs Free Energy 0.193058 Eh
Sum of electronic and zero-point Energies -1497.825140 Eh
Sum of electronic and thermal Energies -1497.803926 Eh
Sum of electronic and thermal Enthalpies -1497.802982 Eh
Sum of electronic and thermal Free Energies -1497.877585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6329 2.8533 -5.7116 6.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5924 -137.0472 -141.9186 6.0253 0.0117 18.5341

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