GENERAL INFO

Title: 000235511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S
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: -929.847167316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7520 0.3864 2.9287 5.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9696 -75.8978 -83.2397 7.0735 11.6331 -2.7286

JOB |

Energies

Energy Value Units
SCF Done: -929.847168040 Eh
Zero-point correction 0.164826 Eh
Thermal correction to Energy 0.178132 Eh
Thermal correction to Enthalpy 0.179077 Eh
Thermal correction to Gibbs Free Energy 0.125863 Eh
Sum of electronic and zero-point Energies -929.682342 Eh
Sum of electronic and thermal Energies -929.669036 Eh
Sum of electronic and thermal Enthalpies -929.668091 Eh
Sum of electronic and thermal Free Energies -929.721305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6731 0.4923 3.0375 5.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4830 -75.9019 -83.6452 7.1985 10.1061 -2.8717

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