GENERAL INFO

Title: 000039767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1537.18663286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3524 -2.7401 -2.4813 3.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1182 -164.0303 -144.7397 7.4022 -5.3965 13.9874

JOB |

Energies

Energy Value Units
SCF Done: -1537.18661228 Eh
Zero-point correction 0.271385 Eh
Thermal correction to Energy 0.294480 Eh
Thermal correction to Enthalpy 0.295424 Eh
Thermal correction to Gibbs Free Energy 0.216870 Eh
Sum of electronic and zero-point Energies -1536.915227 Eh
Sum of electronic and thermal Energies -1536.892133 Eh
Sum of electronic and thermal Enthalpies -1536.891188 Eh
Sum of electronic and thermal Free Energies -1536.969743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2757 -2.7820 2.4755 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4384 -164.5584 -145.3338 -7.0000 -5.8088 -13.6759

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