GENERAL INFO

Title: 000284081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO6S2
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: -1689.53245971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5641 -3.1529 -0.2826 4.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1003 -107.4063 -136.9365 3.9620 -0.8530 -7.3235

JOB |

Energies

Energy Value Units
SCF Done: -1689.53247611 Eh
Zero-point correction 0.221685 Eh
Thermal correction to Energy 0.243808 Eh
Thermal correction to Enthalpy 0.244752 Eh
Thermal correction to Gibbs Free Energy 0.170663 Eh
Sum of electronic and zero-point Energies -1689.310791 Eh
Sum of electronic and thermal Energies -1689.288668 Eh
Sum of electronic and thermal Enthalpies -1689.287724 Eh
Sum of electronic and thermal Free Energies -1689.361813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5128 3.2057 0.0474 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2545 -106.4370 -136.5307 3.1969 2.3381 7.7941

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