GENERAL INFO

Title: 000237352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O4S
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: -1345.32505411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 0.9559 6.2628 6.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6968 -152.4775 -128.8662 -0.2016 0.0948 12.6039

JOB |

Energies

Energy Value Units
SCF Done: -1345.32500537 Eh
Zero-point correction 0.190131 Eh
Thermal correction to Energy 0.209336 Eh
Thermal correction to Enthalpy 0.210280 Eh
Thermal correction to Gibbs Free Energy 0.138852 Eh
Sum of electronic and zero-point Energies -1345.134875 Eh
Sum of electronic and thermal Energies -1345.115670 Eh
Sum of electronic and thermal Enthalpies -1345.114725 Eh
Sum of electronic and thermal Free Energies -1345.186153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -1.3136 -6.1980 6.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6947 -151.2223 -129.2502 0.0294 -0.0230 13.3710

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