GENERAL INFO

Title: 000265315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3S
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: -1235.85235911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7456 -1.3626 -3.1988 3.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8039 -116.5792 -111.5657 -2.3180 -2.0973 -3.4615

JOB |

Energies

Energy Value Units
SCF Done: -1235.85238394 Eh
Zero-point correction 0.250780 Eh
Thermal correction to Energy 0.268422 Eh
Thermal correction to Enthalpy 0.269366 Eh
Thermal correction to Gibbs Free Energy 0.201666 Eh
Sum of electronic and zero-point Energies -1235.601604 Eh
Sum of electronic and thermal Energies -1235.583962 Eh
Sum of electronic and thermal Enthalpies -1235.583018 Eh
Sum of electronic and thermal Free Energies -1235.650718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8067 1.0614 3.2780 3.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5264 -111.3454 -117.4586 -0.1685 -3.6945 2.2216

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