GENERAL INFO

Title: 000174421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -1742.41953120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7190 -4.6080 -2.4765 9.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2335 -127.8173 -138.9866 -12.1227 9.8000 -7.1879

JOB |

Energies

Energy Value Units
SCF Done: -1742.41960296 Eh
Zero-point correction 0.197134 Eh
Thermal correction to Energy 0.218428 Eh
Thermal correction to Enthalpy 0.219372 Eh
Thermal correction to Gibbs Free Energy 0.147193 Eh
Sum of electronic and zero-point Energies -1742.222469 Eh
Sum of electronic and thermal Energies -1742.201175 Eh
Sum of electronic and thermal Enthalpies -1742.200231 Eh
Sum of electronic and thermal Free Energies -1742.272410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6062 -5.9895 2.7277 9.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7281 -120.9725 -139.9707 15.8891 7.2982 8.4514

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