GENERAL INFO

Title: 000127090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 5 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: -1176.13758101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4635 -2.0082 -2.1807 5.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2282 -103.9138 -99.0869 -6.2955 7.1163 9.3540

JOB |

Energies

Energy Value Units
SCF Done: -1176.13752850 Eh
Zero-point correction 0.171570 Eh
Thermal correction to Energy 0.187795 Eh
Thermal correction to Enthalpy 0.188739 Eh
Thermal correction to Gibbs Free Energy 0.127338 Eh
Sum of electronic and zero-point Energies -1175.965959 Eh
Sum of electronic and thermal Energies -1175.949733 Eh
Sum of electronic and thermal Enthalpies -1175.948789 Eh
Sum of electronic and thermal Free Energies -1176.010191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9232 1.4277 -1.5594 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9269 -107.0229 -96.6896 -5.9707 -4.6055 -9.4054

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