GENERAL INFO

Title: 000236272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O4S
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: -1340.50149541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2453 -1.7751 -0.0007 9.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6819 -132.9975 -123.7382 9.0004 -0.0011 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1340.50148750 Eh
Zero-point correction 0.184675 Eh
Thermal correction to Energy 0.201876 Eh
Thermal correction to Enthalpy 0.202820 Eh
Thermal correction to Gibbs Free Energy 0.137130 Eh
Sum of electronic and zero-point Energies -1340.316813 Eh
Sum of electronic and thermal Energies -1340.299612 Eh
Sum of electronic and thermal Enthalpies -1340.298667 Eh
Sum of electronic and thermal Free Energies -1340.364358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2128 -1.9370 0.0001 9.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9182 -132.4219 -123.7381 -9.1350 -0.0018 -0.0006

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