GENERAL INFO

Title: 000262223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3S
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: -1121.71776592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0879 1.1939 -2.3080 2.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4342 -96.7140 -106.4012 -3.1792 -3.9245 -0.8255

JOB |

Energies

Energy Value Units
SCF Done: -1121.71774503 Eh
Zero-point correction 0.231326 Eh
Thermal correction to Energy 0.248367 Eh
Thermal correction to Enthalpy 0.249311 Eh
Thermal correction to Gibbs Free Energy 0.183452 Eh
Sum of electronic and zero-point Energies -1121.486419 Eh
Sum of electronic and thermal Energies -1121.469378 Eh
Sum of electronic and thermal Enthalpies -1121.468434 Eh
Sum of electronic and thermal Free Energies -1121.534293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 0.0282 2.5962 2.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4135 -100.6161 -104.2975 2.5543 0.4827 -4.8308

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