GENERAL INFO

Title: 000277894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177369
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: -1123.66691673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1362 5.6233 1.7124 5.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9599 -119.0751 -108.6840 -10.3637 0.5072 -4.5645

JOB |

Energies

Energy Value Units
SCF Done: -1123.66694379 Eh
Zero-point correction 0.259396 Eh
Thermal correction to Energy 0.277240 Eh
Thermal correction to Enthalpy 0.278184 Eh
Thermal correction to Gibbs Free Energy 0.210731 Eh
Sum of electronic and zero-point Energies -1123.407548 Eh
Sum of electronic and thermal Energies -1123.389704 Eh
Sum of electronic and thermal Enthalpies -1123.388759 Eh
Sum of electronic and thermal Free Energies -1123.456213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0531 -5.5443 -1.9996 5.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6316 -118.3047 -109.3337 9.7382 0.3676 -5.0608

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