GENERAL INFO

Title: 000297624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O7S
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: -1381.57752714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8133 0.7185 -0.3021 5.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7886 -133.8581 -117.9313 16.9335 -5.0253 -2.3872

JOB |

Energies

Energy Value Units
SCF Done: -1381.57756227 Eh
Zero-point correction 0.195065 Eh
Thermal correction to Energy 0.214760 Eh
Thermal correction to Enthalpy 0.215704 Eh
Thermal correction to Gibbs Free Energy 0.144147 Eh
Sum of electronic and zero-point Energies -1381.382498 Eh
Sum of electronic and thermal Energies -1381.362803 Eh
Sum of electronic and thermal Enthalpies -1381.361858 Eh
Sum of electronic and thermal Free Energies -1381.433415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6777 -1.4639 0.1594 5.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9299 -126.3616 -120.1068 21.5950 -0.1215 5.1271

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