GENERAL INFO

Title: 000294381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O7S2
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: -1817.51780378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4465 5.5894 -0.3761 6.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8185 -126.6458 -137.4330 12.8423 -21.0487 1.3577

JOB |

Energies

Energy Value Units
SCF Done: -1817.51779498 Eh
Zero-point correction 0.199952 Eh
Thermal correction to Energy 0.221971 Eh
Thermal correction to Enthalpy 0.222915 Eh
Thermal correction to Gibbs Free Energy 0.147518 Eh
Sum of electronic and zero-point Energies -1817.317843 Eh
Sum of electronic and thermal Energies -1817.295824 Eh
Sum of electronic and thermal Enthalpies -1817.294880 Eh
Sum of electronic and thermal Free Energies -1817.370277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4012 5.6283 -0.1191 6.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7583 -125.8362 -138.5422 13.3590 -21.3899 1.7937

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