GENERAL INFO

Title: 000285204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4S
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: -1274.00931784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9163 0.8038 -3.3563 6.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7130 -119.2626 -133.5203 -6.1158 -2.3234 4.1890

JOB |

Energies

Energy Value Units
SCF Done: -1274.00930898 Eh
Zero-point correction 0.272183 Eh
Thermal correction to Energy 0.291103 Eh
Thermal correction to Enthalpy 0.292047 Eh
Thermal correction to Gibbs Free Energy 0.223164 Eh
Sum of electronic and zero-point Energies -1273.737126 Eh
Sum of electronic and thermal Energies -1273.718206 Eh
Sum of electronic and thermal Enthalpies -1273.717262 Eh
Sum of electronic and thermal Free Energies -1273.786145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9741 -2.6273 2.1053 6.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7061 -122.9076 -126.2142 9.0032 9.4936 8.6097

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