GENERAL INFO

Title: 000050161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33038
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: -1139.25757741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6250 -0.2908 -0.4105 4.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1319 -93.2592 -109.0953 -14.3127 4.1943 11.3705

JOB |

Energies

Energy Value Units
SCF Done: -1139.25750059 Eh
Zero-point correction 0.187443 Eh
Thermal correction to Energy 0.203416 Eh
Thermal correction to Enthalpy 0.204360 Eh
Thermal correction to Gibbs Free Energy 0.144333 Eh
Sum of electronic and zero-point Energies -1139.070057 Eh
Sum of electronic and thermal Energies -1139.054085 Eh
Sum of electronic and thermal Enthalpies -1139.053140 Eh
Sum of electronic and thermal Free Energies -1139.113168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0862 2.0599 0.8392 4.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5885 -112.9779 -97.7268 3.8323 -9.0535 -11.5207

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