GENERAL INFO

Title: 000060637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 7 S 1
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: -1512.96863121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4947 -0.8879 -1.5361 5.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6487 -158.4006 -139.5787 -14.6593 -1.9708 11.7746

JOB |

Energies

Energy Value Units
SCF Done: -1512.96865030 Eh
Zero-point correction 0.221346 Eh
Thermal correction to Energy 0.244191 Eh
Thermal correction to Enthalpy 0.245135 Eh
Thermal correction to Gibbs Free Energy 0.164778 Eh
Sum of electronic and zero-point Energies -1512.747304 Eh
Sum of electronic and thermal Energies -1512.724460 Eh
Sum of electronic and thermal Enthalpies -1512.723516 Eh
Sum of electronic and thermal Free Energies -1512.803872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3811 0.8657 1.9067 5.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0493 -147.4925 -138.4655 24.0062 1.2277 -9.6473

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