GENERAL INFO

Title: 000029048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 3 O 4 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: -1323.24767488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7219 -2.1712 -1.2363 10.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1694 -136.5596 -112.7782 15.4450 -1.3019 -1.6463

JOB |

Energies

Energy Value Units
SCF Done: -1323.24763961 Eh
Zero-point correction 0.173710 Eh
Thermal correction to Energy 0.190401 Eh
Thermal correction to Enthalpy 0.191346 Eh
Thermal correction to Gibbs Free Energy 0.126895 Eh
Sum of electronic and zero-point Energies -1323.073930 Eh
Sum of electronic and thermal Energies -1323.057238 Eh
Sum of electronic and thermal Enthalpies -1323.056294 Eh
Sum of electronic and thermal Free Energies -1323.120745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9126 -1.5789 -0.0007 10.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6840 -138.4266 -112.3380 16.4172 -0.0993 0.0808

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