GENERAL INFO

Title: 000224940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2S
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: -1124.89008061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 0.8121 7.1588 7.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4012 -105.4741 -125.5101 2.7008 -6.5577 -5.9010

JOB |

Energies

Energy Value Units
SCF Done: -1124.89003263 Eh
Zero-point correction 0.283585 Eh
Thermal correction to Energy 0.301631 Eh
Thermal correction to Enthalpy 0.302575 Eh
Thermal correction to Gibbs Free Energy 0.234841 Eh
Sum of electronic and zero-point Energies -1124.606448 Eh
Sum of electronic and thermal Energies -1124.588401 Eh
Sum of electronic and thermal Enthalpies -1124.587457 Eh
Sum of electronic and thermal Free Energies -1124.655192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6057 -6.7898 2.3367 7.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4052 -121.8831 -105.0540 -4.9586 4.5329 2.7720

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