GENERAL INFO

Title: 000097408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 7 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: -1494.56463609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4219 -2.7540 -6.2998 6.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7482 -133.0184 -145.5978 4.9347 -8.6698 -5.2762

JOB |

Energies

Energy Value Units
SCF Done: -1494.56470573 Eh
Zero-point correction 0.189719 Eh
Thermal correction to Energy 0.209934 Eh
Thermal correction to Enthalpy 0.210879 Eh
Thermal correction to Gibbs Free Energy 0.135564 Eh
Sum of electronic and zero-point Energies -1494.374987 Eh
Sum of electronic and thermal Energies -1494.354771 Eh
Sum of electronic and thermal Enthalpies -1494.353827 Eh
Sum of electronic and thermal Free Energies -1494.429142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -6.7979 -0.9040 6.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9215 -148.0131 -130.7488 -4.5716 -6.9913 -2.6871

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