GENERAL INFO

Title: 000262278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O4S
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: -1346.53379229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8242 -2.7198 -1.7166 9.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8169 -142.2583 -126.5453 6.3257 -7.0139 -0.9315

JOB |

Energies

Energy Value Units
SCF Done: -1346.53376941 Eh
Zero-point correction 0.214279 Eh
Thermal correction to Energy 0.232399 Eh
Thermal correction to Enthalpy 0.233344 Eh
Thermal correction to Gibbs Free Energy 0.167682 Eh
Sum of electronic and zero-point Energies -1346.319490 Eh
Sum of electronic and thermal Energies -1346.301370 Eh
Sum of electronic and thermal Enthalpies -1346.300426 Eh
Sum of electronic and thermal Free Energies -1346.366088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8516 2.3871 2.0395 9.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2880 -141.3895 -125.2599 -5.7142 7.9768 -0.4429

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