GENERAL INFO

Title: 000093992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 5 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: -1383.68654751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 5.9791 -1.0702 6.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8988 -118.0869 -131.5525 -8.4748 9.1882 4.7338

JOB |

Energies

Energy Value Units
SCF Done: -1383.68652321 Eh
Zero-point correction 0.214456 Eh
Thermal correction to Energy 0.233248 Eh
Thermal correction to Enthalpy 0.234193 Eh
Thermal correction to Gibbs Free Energy 0.167693 Eh
Sum of electronic and zero-point Energies -1383.472067 Eh
Sum of electronic and thermal Energies -1383.453275 Eh
Sum of electronic and thermal Enthalpies -1383.452331 Eh
Sum of electronic and thermal Free Energies -1383.518830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5079 5.9575 1.2552 6.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4843 -116.4462 -132.0280 5.9833 9.2467 -4.2202

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