GENERAL INFO

Title: 000014655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 4 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: -1269.21551443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 4.5496 -0.0025 4.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0741 -119.4254 -112.8154 0.0125 -3.0683 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1269.21553154 Eh
Zero-point correction 0.181273 Eh
Thermal correction to Energy 0.197525 Eh
Thermal correction to Enthalpy 0.198469 Eh
Thermal correction to Gibbs Free Energy 0.133942 Eh
Sum of electronic and zero-point Energies -1269.034258 Eh
Sum of electronic and thermal Energies -1269.018007 Eh
Sum of electronic and thermal Enthalpies -1269.017062 Eh
Sum of electronic and thermal Free Energies -1269.081590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 4.5496 0.0002 4.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8018 -120.4952 -113.0873 -0.0166 -5.0991 -0.0059

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