GENERAL INFO

Title: 000256175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163263
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: -1273.96632466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5931 -7.3209 0.7386 8.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3670 -121.2162 -117.6361 -0.6439 -11.8220 -0.2365

JOB |

Energies

Energy Value Units
SCF Done: -1273.96631004 Eh
Zero-point correction 0.269117 Eh
Thermal correction to Energy 0.288898 Eh
Thermal correction to Enthalpy 0.289842 Eh
Thermal correction to Gibbs Free Energy 0.218253 Eh
Sum of electronic and zero-point Energies -1273.697193 Eh
Sum of electronic and thermal Energies -1273.677412 Eh
Sum of electronic and thermal Enthalpies -1273.676468 Eh
Sum of electronic and thermal Free Energies -1273.748057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7632 6.9799 -1.9556 8.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1615 -121.6683 -117.8158 5.7457 10.1178 1.3374

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