GENERAL INFO

Title: 000158300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1214.15906358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9843 1.7743 -3.0240 6.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9790 -94.7484 -108.0894 -11.3931 -1.6500 0.8278

JOB |

Energies

Energy Value Units
SCF Done: -1214.15903800 Eh
Zero-point correction 0.176372 Eh
Thermal correction to Energy 0.194204 Eh
Thermal correction to Enthalpy 0.195148 Eh
Thermal correction to Gibbs Free Energy 0.127440 Eh
Sum of electronic and zero-point Energies -1213.982666 Eh
Sum of electronic and thermal Energies -1213.964834 Eh
Sum of electronic and thermal Enthalpies -1213.963890 Eh
Sum of electronic and thermal Free Energies -1214.031598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8982 -0.4162 -3.6013 6.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6760 -103.3854 -109.3697 -16.5345 3.2077 1.7089

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