GENERAL INFO

Title: 000229600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4S
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: -1270.31166355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6042 -8.0638 -0.7570 8.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1117 -117.7641 -119.7602 9.4124 -5.9654 -7.4032

JOB |

Energies

Energy Value Units
SCF Done: -1270.31159840 Eh
Zero-point correction 0.201474 Eh
Thermal correction to Energy 0.218795 Eh
Thermal correction to Enthalpy 0.219739 Eh
Thermal correction to Gibbs Free Energy 0.153789 Eh
Sum of electronic and zero-point Energies -1270.110125 Eh
Sum of electronic and thermal Energies -1270.092803 Eh
Sum of electronic and thermal Enthalpies -1270.091859 Eh
Sum of electronic and thermal Free Energies -1270.157810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 -8.2154 -0.7448 8.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8310 -121.0269 -118.2071 -6.6734 -7.9534 5.3784

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