GENERAL INFO

Title: 000214609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2S
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: -1085.76201535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0227 0.6604 -2.6593 3.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6093 -101.8184 -103.8526 -13.1253 -3.1447 0.7973

JOB |

Energies

Energy Value Units
SCF Done: -1085.76199377 Eh
Zero-point correction 0.258603 Eh
Thermal correction to Energy 0.274236 Eh
Thermal correction to Enthalpy 0.275180 Eh
Thermal correction to Gibbs Free Energy 0.211632 Eh
Sum of electronic and zero-point Energies -1085.503391 Eh
Sum of electronic and thermal Energies -1085.487758 Eh
Sum of electronic and thermal Enthalpies -1085.486813 Eh
Sum of electronic and thermal Free Energies -1085.550362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 2.7209 0.4672 3.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7055 -103.5112 -102.7454 1.9044 -12.8092 0.3163

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