GENERAL INFO

Title: 000074762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1270.34148303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0318 -5.9338 0.0134 9.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5271 -132.0994 -109.1603 33.7744 -0.0430 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1270.34148637 Eh
Zero-point correction 0.202956 Eh
Thermal correction to Energy 0.220271 Eh
Thermal correction to Enthalpy 0.221215 Eh
Thermal correction to Gibbs Free Energy 0.155929 Eh
Sum of electronic and zero-point Energies -1270.138531 Eh
Sum of electronic and thermal Energies -1270.121216 Eh
Sum of electronic and thermal Enthalpies -1270.120271 Eh
Sum of electronic and thermal Free Energies -1270.185557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0081 -5.9617 -0.0028 9.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4748 -130.6973 -109.1603 34.2244 0.0023 -0.0046

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