GENERAL INFO

Title: 000151459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -988.165130690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3890 -1.3737 -1.5589 2.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8075 -80.6408 -75.1416 -12.1536 -2.3271 -3.2300

JOB |

Energies

Energy Value Units
SCF Done: -988.165123519 Eh
Zero-point correction 0.174923 Eh
Thermal correction to Energy 0.189336 Eh
Thermal correction to Enthalpy 0.190280 Eh
Thermal correction to Gibbs Free Energy 0.129078 Eh
Sum of electronic and zero-point Energies -987.990200 Eh
Sum of electronic and thermal Energies -987.975788 Eh
Sum of electronic and thermal Enthalpies -987.974843 Eh
Sum of electronic and thermal Free Energies -988.036046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3362 0.9564 1.8552 2.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3986 -78.8132 -77.2451 10.9730 4.9217 -4.4369

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