GENERAL INFO

Title: 000067196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 10 S 2
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: -2195.29346720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.0098 0.8046 0.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6700 -139.4618 -190.0233 -16.7965 -0.0628 0.0558

JOB |

Energies

Energy Value Units
SCF Done: -2195.29349858 Eh
Zero-point correction 0.237345 Eh
Thermal correction to Energy 0.262575 Eh
Thermal correction to Enthalpy 0.263519 Eh
Thermal correction to Gibbs Free Energy 0.183393 Eh
Sum of electronic and zero-point Energies -2195.056153 Eh
Sum of electronic and thermal Energies -2195.030924 Eh
Sum of electronic and thermal Enthalpies -2195.029979 Eh
Sum of electronic and thermal Free Energies -2195.110105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 0.0086 -0.8047 0.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.8792 -140.2500 -190.1159 20.0213 -0.0045 -0.0034

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