GENERAL INFO

Title: 000286212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4S
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: -1102.15950426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4389 -5.0861 -0.9634 5.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8958 -103.4043 -94.6752 3.9030 -3.0783 -1.8100

JOB |

Energies

Energy Value Units
SCF Done: -1102.15953924 Eh
Zero-point correction 0.190678 Eh
Thermal correction to Energy 0.206387 Eh
Thermal correction to Enthalpy 0.207331 Eh
Thermal correction to Gibbs Free Energy 0.145986 Eh
Sum of electronic and zero-point Energies -1101.968862 Eh
Sum of electronic and thermal Energies -1101.953153 Eh
Sum of electronic and thermal Enthalpies -1101.952208 Eh
Sum of electronic and thermal Free Energies -1102.013553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1446 -4.4102 -2.7418 5.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9928 -99.7047 -97.9765 6.4448 0.9024 -4.2582

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