GENERAL INFO

Title: 000269613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO5S
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: -1252.14297327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8276 -0.3876 0.0845 2.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3952 -111.4492 -119.7674 16.8106 -5.9337 4.0890

JOB |

Energies

Energy Value Units
SCF Done: -1252.14301691 Eh
Zero-point correction 0.182891 Eh
Thermal correction to Energy 0.199873 Eh
Thermal correction to Enthalpy 0.200817 Eh
Thermal correction to Gibbs Free Energy 0.137228 Eh
Sum of electronic and zero-point Energies -1251.960126 Eh
Sum of electronic and thermal Energies -1251.943144 Eh
Sum of electronic and thermal Enthalpies -1251.942200 Eh
Sum of electronic and thermal Free Energies -1252.005789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8145 -0.4784 -0.0222 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7628 -111.2365 -119.2298 17.7328 -4.0796 5.0265

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