GENERAL INFO

Title: 000268704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2S
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: -968.019944965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4533 -2.8148 0.0036 2.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8544 -83.6143 -86.5147 -6.1247 0.0004 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -968.019929781 Eh
Zero-point correction 0.171459 Eh
Thermal correction to Energy 0.184139 Eh
Thermal correction to Enthalpy 0.185083 Eh
Thermal correction to Gibbs Free Energy 0.130816 Eh
Sum of electronic and zero-point Energies -967.848471 Eh
Sum of electronic and thermal Energies -967.835791 Eh
Sum of electronic and thermal Enthalpies -967.834846 Eh
Sum of electronic and thermal Free Energies -967.889114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 -2.8293 0.0005 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2452 -83.9266 -86.5147 -7.3441 0.0001 0.0041

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