GENERAL INFO

Title: 000134686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 6 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: -1252.46504492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0311 5.0184 -3.4309 7.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0675 -104.3487 -119.2089 13.5109 -17.8389 3.4740

JOB |

Energies

Energy Value Units
SCF Done: -1252.46504151 Eh
Zero-point correction 0.197276 Eh
Thermal correction to Energy 0.215622 Eh
Thermal correction to Enthalpy 0.216566 Eh
Thermal correction to Gibbs Free Energy 0.147046 Eh
Sum of electronic and zero-point Energies -1252.267766 Eh
Sum of electronic and thermal Energies -1252.249420 Eh
Sum of electronic and thermal Enthalpies -1252.248476 Eh
Sum of electronic and thermal Free Energies -1252.317995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6815 -5.3478 -3.3247 7.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2127 -105.9498 -119.6320 12.3682 14.7858 -5.0637

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