GENERAL INFO

Title: 000081749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1135.66135675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 5.5897 -1.2530 5.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1388 -90.3021 -94.4945 -14.6418 -10.3294 2.2494

JOB |

Energies

Energy Value Units
SCF Done: -1135.66136209 Eh
Zero-point correction 0.122363 Eh
Thermal correction to Energy 0.135985 Eh
Thermal correction to Enthalpy 0.136929 Eh
Thermal correction to Gibbs Free Energy 0.081335 Eh
Sum of electronic and zero-point Energies -1135.538999 Eh
Sum of electronic and thermal Energies -1135.525377 Eh
Sum of electronic and thermal Enthalpies -1135.524433 Eh
Sum of electronic and thermal Free Energies -1135.580027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 5.5347 1.4772 5.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9390 -90.2925 -94.9846 16.8278 -9.5041 -2.0878

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