GENERAL INFO

Title: 000236648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136235
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: -1085.65608546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5248 -5.1546 -2.4134 7.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3673 -111.0129 -102.5536 -1.1515 6.0044 -5.5467

JOB |

Energies

Energy Value Units
SCF Done: -1085.65596829 Eh
Zero-point correction 0.257793 Eh
Thermal correction to Energy 0.273876 Eh
Thermal correction to Enthalpy 0.274821 Eh
Thermal correction to Gibbs Free Energy 0.213435 Eh
Sum of electronic and zero-point Energies -1085.398175 Eh
Sum of electronic and thermal Energies -1085.382092 Eh
Sum of electronic and thermal Enthalpies -1085.381148 Eh
Sum of electronic and thermal Free Energies -1085.442533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5125 -4.0939 -3.9683 7.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3845 -108.6455 -106.5730 -3.0395 0.9541 -6.6805

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