GENERAL INFO

Title: 000078732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51937
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: -1176.12825304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3959 5.4050 4.2111 7.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7685 -109.1755 -102.2160 -14.7642 9.6174 5.9409

JOB |

Energies

Energy Value Units
SCF Done: -1176.12822609 Eh
Zero-point correction 0.174407 Eh
Thermal correction to Energy 0.189323 Eh
Thermal correction to Enthalpy 0.190268 Eh
Thermal correction to Gibbs Free Energy 0.130715 Eh
Sum of electronic and zero-point Energies -1175.953819 Eh
Sum of electronic and thermal Energies -1175.938903 Eh
Sum of electronic and thermal Enthalpies -1175.937959 Eh
Sum of electronic and thermal Free Energies -1175.997511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2160 4.9694 4.8040 7.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1866 -109.9910 -101.8791 -16.9965 7.1129 5.3761

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