GENERAL INFO

Title: 000299072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3S
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: -1081.16987495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2826 2.8012 -1.8357 3.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5328 -99.1699 -100.4789 12.5715 5.7081 -3.1756

JOB |

Energies

Energy Value Units
SCF Done: -1081.16979694 Eh
Zero-point correction 0.182288 Eh
Thermal correction to Energy 0.197263 Eh
Thermal correction to Enthalpy 0.198207 Eh
Thermal correction to Gibbs Free Energy 0.138215 Eh
Sum of electronic and zero-point Energies -1080.987509 Eh
Sum of electronic and thermal Energies -1080.972534 Eh
Sum of electronic and thermal Enthalpies -1080.971590 Eh
Sum of electronic and thermal Free Energies -1081.031582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2703 -1.8223 -2.8147 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8173 -100.8088 -98.5331 16.1405 -0.5196 1.5040

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