GENERAL INFO

Title: 000126034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1136.84769770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1661 -1.8763 2.2620 12.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5961 -75.6067 -99.8589 -11.4399 11.0762 7.1007

JOB |

Energies

Energy Value Units
SCF Done: -1136.84771533 Eh
Zero-point correction 0.143061 Eh
Thermal correction to Energy 0.157893 Eh
Thermal correction to Enthalpy 0.158837 Eh
Thermal correction to Gibbs Free Energy 0.099549 Eh
Sum of electronic and zero-point Energies -1136.704654 Eh
Sum of electronic and thermal Energies -1136.689823 Eh
Sum of electronic and thermal Enthalpies -1136.688879 Eh
Sum of electronic and thermal Free Energies -1136.748166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4244 0.6476 1.3701 12.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8503 -75.2943 -96.2497 -8.3260 -8.6938 -8.4383

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