GENERAL INFO

Title: 000257135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O3S
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: -1122.96093880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7059 -0.0527 0.6882 1.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6203 -115.2999 -109.4246 -1.1124 2.6313 4.5156

JOB |

Energies

Energy Value Units
SCF Done: -1122.96097963 Eh
Zero-point correction 0.254626 Eh
Thermal correction to Energy 0.272268 Eh
Thermal correction to Enthalpy 0.273213 Eh
Thermal correction to Gibbs Free Energy 0.207544 Eh
Sum of electronic and zero-point Energies -1122.706354 Eh
Sum of electronic and thermal Energies -1122.688711 Eh
Sum of electronic and thermal Enthalpies -1122.687767 Eh
Sum of electronic and thermal Free Energies -1122.753436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2425 -1.1323 0.7480 1.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6160 -111.0318 -110.4512 -3.6466 -5.0914 -1.7966

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