GENERAL INFO

Title: 000277904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177366
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: -1085.60501847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7865 3.9243 3.3152 5.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7638 -106.1589 -106.8368 13.2165 1.1576 -7.3704

JOB |

Energies

Energy Value Units
SCF Done: -1085.60500643 Eh
Zero-point correction 0.251468 Eh
Thermal correction to Energy 0.269639 Eh
Thermal correction to Enthalpy 0.270583 Eh
Thermal correction to Gibbs Free Energy 0.203185 Eh
Sum of electronic and zero-point Energies -1085.353538 Eh
Sum of electronic and thermal Energies -1085.335368 Eh
Sum of electronic and thermal Enthalpies -1085.334424 Eh
Sum of electronic and thermal Free Energies -1085.401822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6835 3.7091 -3.6040 5.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2417 -105.4452 -107.8562 -12.6110 2.0507 7.1352

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