GENERAL INFO

Title: 000110434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 3 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1396.46731522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1847 8.8385 -1.6580 9.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6197 -92.7870 -118.3594 -1.3372 10.9736 4.0890

JOB |

Energies

Energy Value Units
SCF Done: -1396.46728049 Eh
Zero-point correction 0.156617 Eh
Thermal correction to Energy 0.175123 Eh
Thermal correction to Enthalpy 0.176067 Eh
Thermal correction to Gibbs Free Energy 0.109170 Eh
Sum of electronic and zero-point Energies -1396.310663 Eh
Sum of electronic and thermal Energies -1396.292157 Eh
Sum of electronic and thermal Enthalpies -1396.291213 Eh
Sum of electronic and thermal Free Energies -1396.358110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4532 9.8373 1.4519 10.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7613 -89.9078 -118.7410 -1.4817 10.6591 -3.3985

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