GENERAL INFO

Title: 000104189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 6 S 1
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: -1252.33842920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6618 5.3678 -4.9873 8.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5424 -116.0580 -110.4213 1.4017 -3.5491 -7.2339

JOB |

Energies

Energy Value Units
SCF Done: -1252.33842374 Eh
Zero-point correction 0.197570 Eh
Thermal correction to Energy 0.215155 Eh
Thermal correction to Enthalpy 0.216099 Eh
Thermal correction to Gibbs Free Energy 0.150686 Eh
Sum of electronic and zero-point Energies -1252.140854 Eh
Sum of electronic and thermal Energies -1252.123269 Eh
Sum of electronic and thermal Enthalpies -1252.122325 Eh
Sum of electronic and thermal Free Energies -1252.187737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0138 -3.5614 6.1889 8.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0027 -120.1666 -107.2253 1.1918 1.1908 -3.4912

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