GENERAL INFO

Title: 000280573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3S
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: -1211.30567456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8712 0.5765 -1.1506 5.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0894 -106.3040 -110.3333 14.8031 -12.5210 3.6341

JOB |

Energies

Energy Value Units
SCF Done: -1211.30564580 Eh
Zero-point correction 0.186697 Eh
Thermal correction to Energy 0.202695 Eh
Thermal correction to Enthalpy 0.203639 Eh
Thermal correction to Gibbs Free Energy 0.138929 Eh
Sum of electronic and zero-point Energies -1211.118948 Eh
Sum of electronic and thermal Energies -1211.102951 Eh
Sum of electronic and thermal Enthalpies -1211.102007 Eh
Sum of electronic and thermal Free Energies -1211.166716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9121 -1.1033 0.1997 5.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2660 -110.1727 -105.3322 -17.8980 -2.1601 1.2941

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