GENERAL INFO

Title: 000232546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2S
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: -1123.67254751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9324 0.8135 4.8477 5.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5421 -118.1266 -116.1666 -13.0163 -3.1751 10.7948

JOB |

Energies

Energy Value Units
SCF Done: -1123.67255855 Eh
Zero-point correction 0.258097 Eh
Thermal correction to Energy 0.276184 Eh
Thermal correction to Enthalpy 0.277129 Eh
Thermal correction to Gibbs Free Energy 0.210968 Eh
Sum of electronic and zero-point Energies -1123.414461 Eh
Sum of electronic and thermal Energies -1123.396374 Eh
Sum of electronic and thermal Enthalpies -1123.395430 Eh
Sum of electronic and thermal Free Energies -1123.461591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4201 0.0282 4.9854 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7500 -126.1272 -114.4621 -0.0421 5.0599 -5.8506

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