GENERAL INFO

Title: 000273129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O8S
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: -1588.25817508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1146 -2.4144 -6.6604 10.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4469 -138.8697 -152.7360 11.7498 -11.9463 7.7739

JOB |

Energies

Energy Value Units
SCF Done: -1588.25806867 Eh
Zero-point correction 0.229597 Eh
Thermal correction to Energy 0.251611 Eh
Thermal correction to Enthalpy 0.252555 Eh
Thermal correction to Gibbs Free Energy 0.174996 Eh
Sum of electronic and zero-point Energies -1588.028471 Eh
Sum of electronic and thermal Energies -1588.006458 Eh
Sum of electronic and thermal Enthalpies -1588.005513 Eh
Sum of electronic and thermal Free Energies -1588.083072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4096 -4.7845 -4.7360 10.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5716 -153.5120 -135.5891 13.8209 0.0714 -6.0085

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