GENERAL INFO

Title: 000135951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1286.31037684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6478 9.9478 3.0357 11.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7598 -120.6614 -111.1194 3.4498 -0.9321 -4.6944

JOB |

Energies

Energy Value Units
SCF Done: -1286.31034727 Eh
Zero-point correction 0.188230 Eh
Thermal correction to Energy 0.205757 Eh
Thermal correction to Enthalpy 0.206701 Eh
Thermal correction to Gibbs Free Energy 0.140285 Eh
Sum of electronic and zero-point Energies -1286.122118 Eh
Sum of electronic and thermal Energies -1286.104590 Eh
Sum of electronic and thermal Enthalpies -1286.103646 Eh
Sum of electronic and thermal Free Energies -1286.170063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3868 6.9912 -1.7620 11.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3493 -115.4981 -110.7671 -1.0504 -0.8399 3.6226

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