GENERAL INFO

Title: 000067046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 5 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: -1538.26534762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2590 0.3706 -0.8098 9.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0031 -144.5890 -160.4849 -14.6531 20.2500 8.6664

JOB |

Energies

Energy Value Units
SCF Done: -1538.26533198 Eh
Zero-point correction 0.280008 Eh
Thermal correction to Energy 0.303430 Eh
Thermal correction to Enthalpy 0.304374 Eh
Thermal correction to Gibbs Free Energy 0.225551 Eh
Sum of electronic and zero-point Energies -1537.985324 Eh
Sum of electronic and thermal Energies -1537.961902 Eh
Sum of electronic and thermal Enthalpies -1537.960958 Eh
Sum of electronic and thermal Free Energies -1538.039781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2591 0.0331 0.8912 9.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7561 -143.2353 -161.1371 13.4634 20.1844 -7.6370

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