GENERAL INFO

Title: 000278069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5S
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: -1269.41454402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8755 -5.6636 -2.0273 6.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6363 -122.1046 -119.2496 7.2765 12.0037 -4.2651

JOB |

Energies

Energy Value Units
SCF Done: -1269.41456285 Eh
Zero-point correction 0.192124 Eh
Thermal correction to Energy 0.210373 Eh
Thermal correction to Enthalpy 0.211318 Eh
Thermal correction to Gibbs Free Energy 0.144591 Eh
Sum of electronic and zero-point Energies -1269.222439 Eh
Sum of electronic and thermal Energies -1269.204189 Eh
Sum of electronic and thermal Enthalpies -1269.203245 Eh
Sum of electronic and thermal Free Energies -1269.269972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4866 5.6821 -0.1065 6.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6715 -117.7015 -117.2990 11.4865 -8.6833 2.4942

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