GENERAL INFO

Title: 000257093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3S
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: -1198.86919551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4693 -1.7326 -2.2589 3.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3290 -127.2692 -112.9957 -20.1692 -4.1884 -2.2117

JOB |

Energies

Energy Value Units
SCF Done: -1198.86918707 Eh
Zero-point correction 0.267758 Eh
Thermal correction to Energy 0.285521 Eh
Thermal correction to Enthalpy 0.286466 Eh
Thermal correction to Gibbs Free Energy 0.220036 Eh
Sum of electronic and zero-point Energies -1198.601429 Eh
Sum of electronic and thermal Energies -1198.583666 Eh
Sum of electronic and thermal Enthalpies -1198.582721 Eh
Sum of electronic and thermal Free Energies -1198.649152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2054 -2.8383 1.1324 3.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3716 -127.4039 -113.7025 15.7645 9.4991 -5.5778

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