GENERAL INFO

Title: 000163949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 4 S 2
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: -1575.01540089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1376 -1.1050 3.9521 6.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7347 -127.1340 -122.5461 21.0084 11.7647 2.3297

JOB |

Energies

Energy Value Units
SCF Done: -1575.01540099 Eh
Zero-point correction 0.180081 Eh
Thermal correction to Energy 0.197932 Eh
Thermal correction to Enthalpy 0.198876 Eh
Thermal correction to Gibbs Free Energy 0.132335 Eh
Sum of electronic and zero-point Energies -1574.835320 Eh
Sum of electronic and thermal Energies -1574.817469 Eh
Sum of electronic and thermal Enthalpies -1574.816525 Eh
Sum of electronic and thermal Free Energies -1574.883066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0883 1.1287 -4.0089 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8949 -127.6144 -122.9183 -21.0701 -9.7848 1.7751

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