GENERAL INFO

Title: 000224941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130600
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: -1124.88981986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3264 1.5412 7.4559 7.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8152 -107.6117 -125.9268 0.3473 -8.5035 -8.3381

JOB |

Energies

Energy Value Units
SCF Done: -1124.88977749 Eh
Zero-point correction 0.283491 Eh
Thermal correction to Energy 0.300644 Eh
Thermal correction to Enthalpy 0.301588 Eh
Thermal correction to Gibbs Free Energy 0.236889 Eh
Sum of electronic and zero-point Energies -1124.606287 Eh
Sum of electronic and thermal Energies -1124.589134 Eh
Sum of electronic and thermal Enthalpies -1124.588189 Eh
Sum of electronic and thermal Free Energies -1124.652889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1012 7.0600 -2.3389 7.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1533 -121.6812 -105.1752 7.1129 -3.8990 2.3264

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