GENERAL INFO

Title: 000237925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144066
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: -1043.18893485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7288 -0.2826 -0.0582 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9367 -95.5824 -88.6963 -4.9853 -0.7110 0.5359

JOB |

Energies

Energy Value Units
SCF Done: -1043.18894231 Eh
Zero-point correction 0.174743 Eh
Thermal correction to Energy 0.190062 Eh
Thermal correction to Enthalpy 0.191006 Eh
Thermal correction to Gibbs Free Energy 0.130714 Eh
Sum of electronic and zero-point Energies -1043.014200 Eh
Sum of electronic and thermal Energies -1042.998881 Eh
Sum of electronic and thermal Enthalpies -1042.997936 Eh
Sum of electronic and thermal Free Energies -1043.058228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6898 0.5444 0.0002 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0597 -94.0524 -88.6914 -8.8118 0.0361 0.0324

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