GENERAL INFO

Title: 000075935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 6 O 6 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: -2113.22237614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -0.0125 0.0358 0.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4612 -181.7151 -178.8755 23.3038 3.1711 -18.5920

JOB |

Energies

Energy Value Units
SCF Done: -2113.22230805 Eh
Zero-point correction 0.233901 Eh
Thermal correction to Energy 0.262354 Eh
Thermal correction to Enthalpy 0.263298 Eh
Thermal correction to Gibbs Free Energy 0.171503 Eh
Sum of electronic and zero-point Energies -2112.988407 Eh
Sum of electronic and thermal Energies -2112.959954 Eh
Sum of electronic and thermal Enthalpies -2112.959010 Eh
Sum of electronic and thermal Free Energies -2113.050805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 0.0152 -0.0343 0.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9736 -171.4176 -182.6599 -18.6609 -8.1673 -17.2532

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