GENERAL INFO

Title: 000284330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O3S
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: -1349.80440310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 6.1686 1.8890 6.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9243 -144.9492 -150.2622 5.4423 6.5685 -4.5248

JOB |

Energies

Energy Value Units
SCF Done: -1349.80441330 Eh
Zero-point correction 0.263089 Eh
Thermal correction to Energy 0.283628 Eh
Thermal correction to Enthalpy 0.284572 Eh
Thermal correction to Gibbs Free Energy 0.213841 Eh
Sum of electronic and zero-point Energies -1349.541324 Eh
Sum of electronic and thermal Energies -1349.520785 Eh
Sum of electronic and thermal Enthalpies -1349.519841 Eh
Sum of electronic and thermal Free Energies -1349.590573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 -6.0931 -1.7232 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5031 -149.6948 -145.5228 -3.6885 2.0346 3.5394

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