GENERAL INFO

Title: 000008740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1059.45470672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1132 -0.0842 1.4330 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4029 -80.7814 -83.4981 0.1144 9.8705 -0.2503

JOB |

Energies

Energy Value Units
SCF Done: -1059.45469869 Eh
Zero-point correction 0.109592 Eh
Thermal correction to Energy 0.122176 Eh
Thermal correction to Enthalpy 0.123120 Eh
Thermal correction to Gibbs Free Energy 0.069350 Eh
Sum of electronic and zero-point Energies -1059.345107 Eh
Sum of electronic and thermal Energies -1059.332523 Eh
Sum of electronic and thermal Enthalpies -1059.331579 Eh
Sum of electronic and thermal Free Energies -1059.385349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 -0.0153 1.4148 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6565 -80.7938 -83.8984 -0.1011 9.8342 -0.0430

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