GENERAL INFO

Title: 000103873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -1385.17355528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0399 1.2885 4.4946 4.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7100 -125.8125 -124.5872 0.8007 -2.9542 2.9712

JOB |

Energies

Energy Value Units
SCF Done: -1385.17362511 Eh
Zero-point correction 0.248581 Eh
Thermal correction to Energy 0.270214 Eh
Thermal correction to Enthalpy 0.271158 Eh
Thermal correction to Gibbs Free Energy 0.196197 Eh
Sum of electronic and zero-point Energies -1384.925044 Eh
Sum of electronic and thermal Energies -1384.903411 Eh
Sum of electronic and thermal Enthalpies -1384.902467 Eh
Sum of electronic and thermal Free Energies -1384.977428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0718 -0.5092 4.6406 4.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2728 -126.5105 -123.7331 3.4907 3.3954 -1.8387

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