GENERAL INFO

Title: 000129862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 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: -1415.56688323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5953 6.1648 -1.4304 7.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4422 -132.4837 -136.1958 -6.6113 17.4371 -8.5247

JOB |

Energies

Energy Value Units
SCF Done: -1415.56682539 Eh
Zero-point correction 0.259308 Eh
Thermal correction to Energy 0.280041 Eh
Thermal correction to Enthalpy 0.280985 Eh
Thermal correction to Gibbs Free Energy 0.208086 Eh
Sum of electronic and zero-point Energies -1415.307517 Eh
Sum of electronic and thermal Energies -1415.286785 Eh
Sum of electronic and thermal Enthalpies -1415.285840 Eh
Sum of electronic and thermal Free Energies -1415.358739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0226 5.8985 -1.0719 7.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5326 -129.0890 -137.4185 -7.7488 15.5764 -9.8232

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