GENERAL INFO

Title: 000277888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3S
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: -1273.75802600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9464 -4.5685 -1.5669 5.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9924 -134.9113 -114.4078 -15.0694 4.9167 -1.5432

JOB |

Energies

Energy Value Units
SCF Done: -1273.75793326 Eh
Zero-point correction 0.252859 Eh
Thermal correction to Energy 0.272008 Eh
Thermal correction to Enthalpy 0.272952 Eh
Thermal correction to Gibbs Free Energy 0.202833 Eh
Sum of electronic and zero-point Energies -1273.505074 Eh
Sum of electronic and thermal Energies -1273.485925 Eh
Sum of electronic and thermal Enthalpies -1273.484981 Eh
Sum of electronic and thermal Free Energies -1273.555100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7104 -2.6988 -4.1122 5.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7128 -125.3190 -124.6541 -13.1976 -3.3327 -10.5063

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