GENERAL INFO

Title: 000123747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1214.41795354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0260 0.9547 -1.0174 14.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2854 -95.4424 -105.8606 -2.4417 17.2010 4.5907

JOB |

Energies

Energy Value Units
SCF Done: -1214.41793948 Eh
Zero-point correction 0.189395 Eh
Thermal correction to Energy 0.207805 Eh
Thermal correction to Enthalpy 0.208749 Eh
Thermal correction to Gibbs Free Energy 0.139935 Eh
Sum of electronic and zero-point Energies -1214.228544 Eh
Sum of electronic and thermal Energies -1214.210135 Eh
Sum of electronic and thermal Enthalpies -1214.209191 Eh
Sum of electronic and thermal Free Energies -1214.278005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0020 0.4411 -1.5532 14.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6288 -102.1602 -99.6510 16.2535 -6.4225 6.6373

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