GENERAL INFO

Title: 000297248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3S
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: -1234.48227911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9572 -4.2513 0.3724 5.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0751 -93.8587 -128.1356 8.2430 -1.4176 1.0154

JOB |

Energies

Energy Value Units
SCF Done: -1234.48223393 Eh
Zero-point correction 0.225529 Eh
Thermal correction to Energy 0.243785 Eh
Thermal correction to Enthalpy 0.244730 Eh
Thermal correction to Gibbs Free Energy 0.178747 Eh
Sum of electronic and zero-point Energies -1234.256705 Eh
Sum of electronic and thermal Energies -1234.238448 Eh
Sum of electronic and thermal Enthalpies -1234.237504 Eh
Sum of electronic and thermal Free Energies -1234.303487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0455 -4.9532 -0.2514 5.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3849 -92.7126 -128.2342 -4.8179 -1.3329 -0.3903

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