GENERAL INFO

Title: 000241838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146894
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: -1121.70377375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7099 0.2141 0.3533 2.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5121 -107.5543 -101.8825 3.7008 -0.0733 2.0297

JOB |

Energies

Energy Value Units
SCF Done: -1121.70379646 Eh
Zero-point correction 0.230903 Eh
Thermal correction to Energy 0.248743 Eh
Thermal correction to Enthalpy 0.249688 Eh
Thermal correction to Gibbs Free Energy 0.183118 Eh
Sum of electronic and zero-point Energies -1121.472893 Eh
Sum of electronic and thermal Energies -1121.455053 Eh
Sum of electronic and thermal Enthalpies -1121.454109 Eh
Sum of electronic and thermal Free Energies -1121.520678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7164 -0.1378 0.3397 2.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6116 -108.4236 -101.1813 -0.9782 0.6000 0.1393

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