GENERAL INFO

Title: 000248523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4S
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: -1425.00979193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1898 -1.0215 2.5133 3.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2013 -153.9778 -139.4354 -17.4640 -0.5011 -8.6752

JOB |

Energies

Energy Value Units
SCF Done: -1425.00979101 Eh
Zero-point correction 0.267643 Eh
Thermal correction to Energy 0.288845 Eh
Thermal correction to Enthalpy 0.289789 Eh
Thermal correction to Gibbs Free Energy 0.214783 Eh
Sum of electronic and zero-point Energies -1424.742148 Eh
Sum of electronic and thermal Energies -1424.720946 Eh
Sum of electronic and thermal Enthalpies -1424.720002 Eh
Sum of electronic and thermal Free Energies -1424.795008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2083 -1.9699 -1.8445 3.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6538 -144.8405 -148.5653 16.1021 -7.4109 11.1855

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