GENERAL INFO

Title: 000170282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1139.21208181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8163 2.6325 -2.9228 9.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9046 -91.0693 -99.4260 7.4475 -15.7392 -2.0516

JOB |

Energies

Energy Value Units
SCF Done: -1139.21206865 Eh
Zero-point correction 0.188591 Eh
Thermal correction to Energy 0.204322 Eh
Thermal correction to Enthalpy 0.205267 Eh
Thermal correction to Gibbs Free Energy 0.144451 Eh
Sum of electronic and zero-point Energies -1139.023478 Eh
Sum of electronic and thermal Energies -1139.007746 Eh
Sum of electronic and thermal Enthalpies -1139.006802 Eh
Sum of electronic and thermal Free Energies -1139.067617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7704 3.9218 0.9432 9.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0367 -91.3848 -98.4230 -12.9314 -7.2267 -2.5469

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