GENERAL INFO

Title: 000269655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O2S
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: -927.404538163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1946 -0.3451 1.7008 5.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0751 -89.1232 -77.8555 -9.5434 3.1080 -9.0959

JOB |

Energies

Energy Value Units
SCF Done: -927.404502021 Eh
Zero-point correction 0.118876 Eh
Thermal correction to Energy 0.130846 Eh
Thermal correction to Enthalpy 0.131790 Eh
Thermal correction to Gibbs Free Energy 0.079214 Eh
Sum of electronic and zero-point Energies -927.285626 Eh
Sum of electronic and thermal Energies -927.273656 Eh
Sum of electronic and thermal Enthalpies -927.272712 Eh
Sum of electronic and thermal Free Energies -927.325288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0859 -0.8547 -1.8445 5.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6125 -92.5182 -76.8248 7.2059 4.2471 7.2840

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