GENERAL INFO

Title: 000292692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4S
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: -1272.78906629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5291 -2.4142 -1.1717 8.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1627 -123.1737 -122.4194 6.3373 -12.3753 0.8999

JOB |

Energies

Energy Value Units
SCF Done: -1272.78906942 Eh
Zero-point correction 0.244736 Eh
Thermal correction to Energy 0.264335 Eh
Thermal correction to Enthalpy 0.265279 Eh
Thermal correction to Gibbs Free Energy 0.195522 Eh
Sum of electronic and zero-point Energies -1272.544333 Eh
Sum of electronic and thermal Energies -1272.524734 Eh
Sum of electronic and thermal Enthalpies -1272.523790 Eh
Sum of electronic and thermal Free Energies -1272.593548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4970 2.4857 1.2528 8.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5313 -122.7946 -122.8168 -7.2791 12.0657 0.9820

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