GENERAL INFO

Title: 000235595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O5S
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: -1538.26624697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3623 -4.1843 -1.4876 13.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2967 -149.6601 -161.5487 23.4610 -13.4208 -2.6880

JOB |

Energies

Energy Value Units
SCF Done: -1538.26624510 Eh
Zero-point correction 0.279596 Eh
Thermal correction to Energy 0.302394 Eh
Thermal correction to Enthalpy 0.303338 Eh
Thermal correction to Gibbs Free Energy 0.226269 Eh
Sum of electronic and zero-point Energies -1537.986649 Eh
Sum of electronic and thermal Energies -1537.963851 Eh
Sum of electronic and thermal Enthalpies -1537.962907 Eh
Sum of electronic and thermal Free Energies -1538.039976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4351 3.9557 1.5059 13.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5477 -150.3394 -161.5543 -24.7241 12.7706 -2.3873

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