GENERAL INFO

Title: 000241334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6S
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: -1651.56298579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2443 -0.6903 1.1424 6.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7580 -148.9300 -165.0042 33.6318 -6.0444 6.5926

JOB |

Energies

Energy Value Units
SCF Done: -1651.56296248 Eh
Zero-point correction 0.292041 Eh
Thermal correction to Energy 0.316098 Eh
Thermal correction to Enthalpy 0.317042 Eh
Thermal correction to Gibbs Free Energy 0.234176 Eh
Sum of electronic and zero-point Energies -1651.270921 Eh
Sum of electronic and thermal Energies -1651.246864 Eh
Sum of electronic and thermal Enthalpies -1651.245920 Eh
Sum of electronic and thermal Free Energies -1651.328786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1743 1.0288 1.2631 6.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5451 -145.2811 -164.6437 31.6995 5.7845 -5.5384

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