GENERAL INFO

Title: 000153410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -1325.65016996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.4920 -2.5892 2.7927 20.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1941 -129.3173 -115.8285 10.9927 -19.4949 4.1686

JOB |

Energies

Energy Value Units
SCF Done: -1325.65018852 Eh
Zero-point correction 0.214921 Eh
Thermal correction to Energy 0.234748 Eh
Thermal correction to Enthalpy 0.235692 Eh
Thermal correction to Gibbs Free Energy 0.163199 Eh
Sum of electronic and zero-point Energies -1325.435267 Eh
Sum of electronic and thermal Energies -1325.415441 Eh
Sum of electronic and thermal Enthalpies -1325.414496 Eh
Sum of electronic and thermal Free Energies -1325.486989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.6260 2.4882 1.6765 20.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0740 -115.3515 -127.5962 -18.0008 -6.9271 -4.0327

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