GENERAL INFO

Title: 000080961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 4 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: -1064.09992361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7071 2.4147 1.3801 6.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0485 -79.6330 -97.7900 2.7620 8.5302 0.1305

JOB |

Energies

Energy Value Units
SCF Done: -1064.09984580 Eh
Zero-point correction 0.184249 Eh
Thermal correction to Energy 0.199930 Eh
Thermal correction to Enthalpy 0.200874 Eh
Thermal correction to Gibbs Free Energy 0.141995 Eh
Sum of electronic and zero-point Energies -1063.915597 Eh
Sum of electronic and thermal Energies -1063.899916 Eh
Sum of electronic and thermal Enthalpies -1063.898972 Eh
Sum of electronic and thermal Free Energies -1063.957851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8573 2.1490 1.1765 6.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5907 -79.1351 -97.4638 3.2746 7.2467 -0.9089

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