GENERAL INFO

Title: 000224935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3S
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: -1120.55150443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0214 -5.7155 -2.0305 6.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4190 -98.5890 -98.3433 -2.4783 -6.8599 4.3131

JOB |

Energies

Energy Value Units
SCF Done: -1120.55155943 Eh
Zero-point correction 0.212504 Eh
Thermal correction to Energy 0.228649 Eh
Thermal correction to Enthalpy 0.229593 Eh
Thermal correction to Gibbs Free Energy 0.167378 Eh
Sum of electronic and zero-point Energies -1120.339055 Eh
Sum of electronic and thermal Energies -1120.322911 Eh
Sum of electronic and thermal Enthalpies -1120.321966 Eh
Sum of electronic and thermal Free Energies -1120.384181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7558 6.0213 1.2405 6.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4486 -96.1465 -99.6456 2.7884 5.2966 4.9278

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