GENERAL INFO

Title: 000264007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O4S
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: -1248.44003170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7945 6.0117 1.2356 7.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5839 -126.7101 -105.1271 19.8611 -12.3891 2.6874

JOB |

Energies

Energy Value Units
SCF Done: -1248.44005680 Eh
Zero-point correction 0.187808 Eh
Thermal correction to Energy 0.204268 Eh
Thermal correction to Enthalpy 0.205212 Eh
Thermal correction to Gibbs Free Energy 0.143077 Eh
Sum of electronic and zero-point Energies -1248.252248 Eh
Sum of electronic and thermal Energies -1248.235789 Eh
Sum of electronic and thermal Enthalpies -1248.234845 Eh
Sum of electronic and thermal Free Energies -1248.296980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8236 -3.5903 -4.9544 7.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0411 -121.2006 -111.9566 -22.3286 -3.7390 -9.7091

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