GENERAL INFO

Title: 000188764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2 O 5 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: -1267.00105347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5855 -1.3679 -3.2703 5.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1419 -103.9106 -113.8546 -24.5879 -9.1247 -1.9692

JOB |

Energies

Energy Value Units
SCF Done: -1267.00101074 Eh
Zero-point correction 0.146307 Eh
Thermal correction to Energy 0.162606 Eh
Thermal correction to Enthalpy 0.163550 Eh
Thermal correction to Gibbs Free Energy 0.100865 Eh
Sum of electronic and zero-point Energies -1266.854704 Eh
Sum of electronic and thermal Energies -1266.838405 Eh
Sum of electronic and thermal Enthalpies -1266.837460 Eh
Sum of electronic and thermal Free Energies -1266.900146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8244 1.0423 -3.0389 5.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9417 -98.4381 -112.8284 -19.6268 5.1645 1.0234

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