GENERAL INFO

Title: 000052934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 5 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: -1255.79580540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1176 -2.6034 -2.6240 4.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1555 -132.8501 -116.5010 -6.0519 -9.0412 1.1587

JOB |

Energies

Energy Value Units
SCF Done: -1255.79571614 Eh
Zero-point correction 0.249321 Eh
Thermal correction to Energy 0.269163 Eh
Thermal correction to Enthalpy 0.270107 Eh
Thermal correction to Gibbs Free Energy 0.201325 Eh
Sum of electronic and zero-point Energies -1255.546395 Eh
Sum of electronic and thermal Energies -1255.526553 Eh
Sum of electronic and thermal Enthalpies -1255.525609 Eh
Sum of electronic and thermal Free Energies -1255.594391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0492 -1.6217 3.3644 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4770 -131.0130 -119.5462 7.6839 -7.7226 2.9114

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