GENERAL INFO

Title: 000245641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O7S
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: -1498.20286654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7198 -4.3001 -5.5603 7.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7912 -125.5947 -136.9096 12.3077 -14.8500 2.9787

JOB |

Energies

Energy Value Units
SCF Done: -1498.20285228 Eh
Zero-point correction 0.256925 Eh
Thermal correction to Energy 0.280034 Eh
Thermal correction to Enthalpy 0.280978 Eh
Thermal correction to Gibbs Free Energy 0.199951 Eh
Sum of electronic and zero-point Energies -1497.945928 Eh
Sum of electronic and thermal Energies -1497.922818 Eh
Sum of electronic and thermal Enthalpies -1497.921874 Eh
Sum of electronic and thermal Free Energies -1498.002901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6503 -3.5552 6.0718 7.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4263 -127.1888 -136.5319 -16.0397 -12.0131 -4.3694

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