GENERAL INFO

Title: 000153548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 7 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: -1461.42814453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8513 -0.0248 2.4699 3.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2411 -141.9984 -128.8243 13.7099 13.0850 -5.9744

JOB |

Energies

Energy Value Units
SCF Done: -1461.42811485 Eh
Zero-point correction 0.276733 Eh
Thermal correction to Energy 0.298294 Eh
Thermal correction to Enthalpy 0.299238 Eh
Thermal correction to Gibbs Free Energy 0.225932 Eh
Sum of electronic and zero-point Energies -1461.151382 Eh
Sum of electronic and thermal Energies -1461.129821 Eh
Sum of electronic and thermal Enthalpies -1461.128877 Eh
Sum of electronic and thermal Free Energies -1461.202183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4987 0.3532 2.6756 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0614 -146.4819 -131.2891 6.6356 9.9933 -8.9046

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