GENERAL INFO

Title: 000207319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123638
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: -1085.81365191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4737 -0.4163 0.8664 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0358 -87.4721 -106.1386 0.4169 2.1169 2.7001

JOB |

Energies

Energy Value Units
SCF Done: -1085.81368018 Eh
Zero-point correction 0.258376 Eh
Thermal correction to Energy 0.274900 Eh
Thermal correction to Enthalpy 0.275844 Eh
Thermal correction to Gibbs Free Energy 0.214363 Eh
Sum of electronic and zero-point Energies -1085.555305 Eh
Sum of electronic and thermal Energies -1085.538781 Eh
Sum of electronic and thermal Enthalpies -1085.537836 Eh
Sum of electronic and thermal Free Energies -1085.599317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4391 -0.3238 0.9222 1.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0220 -87.2056 -106.4838 1.2133 2.1174 -0.1563

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