GENERAL INFO

Title: 000067539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 3 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: -963.219922649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0512 0.0190 0.3361 13.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5989 -71.1017 -84.4038 0.0378 -0.6281 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -963.219919908 Eh
Zero-point correction 0.094429 Eh
Thermal correction to Energy 0.105883 Eh
Thermal correction to Enthalpy 0.106827 Eh
Thermal correction to Gibbs Free Energy 0.055548 Eh
Sum of electronic and zero-point Energies -963.125491 Eh
Sum of electronic and thermal Energies -963.114037 Eh
Sum of electronic and thermal Enthalpies -963.113093 Eh
Sum of electronic and thermal Free Energies -963.164372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0417 -0.0003 -0.6023 13.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1808 -71.1016 -84.3639 -0.0013 0.8550 -0.0001

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