GENERAL INFO

Title: 000239049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3S
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: -1043.22296879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1021 0.1088 0.5802 3.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7639 -94.6427 -91.5732 -0.5005 -3.0509 -4.2781

JOB |

Energies

Energy Value Units
SCF Done: -1043.22296260 Eh
Zero-point correction 0.176401 Eh
Thermal correction to Energy 0.191272 Eh
Thermal correction to Enthalpy 0.192216 Eh
Thermal correction to Gibbs Free Energy 0.131969 Eh
Sum of electronic and zero-point Energies -1043.046561 Eh
Sum of electronic and thermal Energies -1043.031691 Eh
Sum of electronic and thermal Enthalpies -1043.030746 Eh
Sum of electronic and thermal Free Energies -1043.090993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1094 -0.4622 0.3015 3.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3348 -97.5022 -88.8416 -2.7731 0.4059 -0.0601

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