GENERAL INFO

Title: 000286637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5S
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: -1309.91725982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4278 -3.8809 0.4089 3.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2322 -122.6547 -128.2075 -7.8926 -5.7661 -1.2607

JOB |

Energies

Energy Value Units
SCF Done: -1309.91721925 Eh
Zero-point correction 0.243633 Eh
Thermal correction to Energy 0.263319 Eh
Thermal correction to Enthalpy 0.264263 Eh
Thermal correction to Gibbs Free Energy 0.187892 Eh
Sum of electronic and zero-point Energies -1309.673586 Eh
Sum of electronic and thermal Energies -1309.653900 Eh
Sum of electronic and thermal Enthalpies -1309.652956 Eh
Sum of electronic and thermal Free Energies -1309.729327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7302 -2.6568 -2.7967 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0694 -125.0909 -128.1030 1.8488 -5.4574 2.1236

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