GENERAL INFO

Title: 000275096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4S
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: -1501.20412408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8831 2.5571 0.7294 8.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0138 -126.5371 -153.8182 9.0399 -8.4675 -5.4903

JOB |

Energies

Energy Value Units
SCF Done: -1501.20414658 Eh
Zero-point correction 0.283043 Eh
Thermal correction to Energy 0.305211 Eh
Thermal correction to Enthalpy 0.306156 Eh
Thermal correction to Gibbs Free Energy 0.229842 Eh
Sum of electronic and zero-point Energies -1500.921104 Eh
Sum of electronic and thermal Energies -1500.898935 Eh
Sum of electronic and thermal Enthalpies -1500.897991 Eh
Sum of electronic and thermal Free Energies -1500.974304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3577 3.8836 -0.0108 8.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9695 -132.6545 -156.2692 -21.0001 -12.6931 0.9836

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