GENERAL INFO

Title: 000154624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 3 O 5 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: -1360.39901016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3953 -0.9603 0.0050 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5192 -123.0738 -121.7020 13.8990 0.4265 -0.1231

JOB |

Energies

Energy Value Units
SCF Done: -1360.39902114 Eh
Zero-point correction 0.173888 Eh
Thermal correction to Energy 0.191106 Eh
Thermal correction to Enthalpy 0.192050 Eh
Thermal correction to Gibbs Free Energy 0.125460 Eh
Sum of electronic and zero-point Energies -1360.225133 Eh
Sum of electronic and thermal Energies -1360.207915 Eh
Sum of electronic and thermal Enthalpies -1360.206971 Eh
Sum of electronic and thermal Free Energies -1360.273561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4140 -0.8911 -0.0134 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8250 -123.7546 -121.6979 -14.8247 -0.0253 0.0238

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