GENERAL INFO

Title: 000293085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190858
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: -1501.05044074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5045 1.7362 2.1328 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1109 -188.5529 -147.8254 -2.6998 10.8270 0.4905

JOB |

Energies

Energy Value Units
SCF Done: -1501.05037216 Eh
Zero-point correction 0.280641 Eh
Thermal correction to Energy 0.302922 Eh
Thermal correction to Enthalpy 0.303867 Eh
Thermal correction to Gibbs Free Energy 0.224487 Eh
Sum of electronic and zero-point Energies -1500.769731 Eh
Sum of electronic and thermal Energies -1500.747450 Eh
Sum of electronic and thermal Enthalpies -1500.746505 Eh
Sum of electronic and thermal Free Energies -1500.825886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4559 1.7220 2.2439 5.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1732 -187.8464 -147.8770 -5.2032 10.0078 -1.6200

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