GENERAL INFO

Title: 000212351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3S
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: -1233.34617225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 6.1056 -3.1743 6.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5961 -127.5804 -132.0715 0.0006 0.0105 1.9552

JOB |

Energies

Energy Value Units
SCF Done: -1233.34616867 Eh
Zero-point correction 0.206760 Eh
Thermal correction to Energy 0.223466 Eh
Thermal correction to Enthalpy 0.224410 Eh
Thermal correction to Gibbs Free Energy 0.162895 Eh
Sum of electronic and zero-point Energies -1233.139408 Eh
Sum of electronic and thermal Energies -1233.122703 Eh
Sum of electronic and thermal Enthalpies -1233.121758 Eh
Sum of electronic and thermal Free Energies -1233.183273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.2267 -2.9301 6.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5965 -125.9736 -131.1263 0.0000 0.0002 -0.8784

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