GENERAL INFO

Title: 000248531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O5S
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: -1576.28656001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1691 4.2287 0.0823 6.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4251 -158.3342 -181.0235 -33.3769 -37.7853 7.4284

JOB |

Energies

Energy Value Units
SCF Done: -1576.28644421 Eh
Zero-point correction 0.284824 Eh
Thermal correction to Energy 0.308152 Eh
Thermal correction to Enthalpy 0.309096 Eh
Thermal correction to Gibbs Free Energy 0.228360 Eh
Sum of electronic and zero-point Energies -1576.001620 Eh
Sum of electronic and thermal Energies -1575.978292 Eh
Sum of electronic and thermal Enthalpies -1575.977348 Eh
Sum of electronic and thermal Free Energies -1576.058085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5133 -2.2792 -4.3638 6.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0009 -178.2154 -167.3850 -23.1512 45.0370 2.2635

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