GENERAL INFO

Title: 000294382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO9S2
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: -1989.88271650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5017 6.4622 1.9498 6.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2725 -145.3951 -160.8609 9.4391 -20.2995 12.6801

JOB |

Energies

Energy Value Units
SCF Done: -1989.88272663 Eh
Zero-point correction 0.225845 Eh
Thermal correction to Energy 0.250934 Eh
Thermal correction to Enthalpy 0.251878 Eh
Thermal correction to Gibbs Free Energy 0.168376 Eh
Sum of electronic and zero-point Energies -1989.656881 Eh
Sum of electronic and thermal Energies -1989.631793 Eh
Sum of electronic and thermal Enthalpies -1989.630848 Eh
Sum of electronic and thermal Free Energies -1989.714351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 -6.5714 -1.6235 6.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8024 -142.7404 -163.6541 -8.1948 20.6294 12.0982

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