GENERAL INFO

Title: 000191683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1249.12673947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4170 0.7799 1.4865 2.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2903 -100.4932 -99.4014 4.1258 -2.5570 0.7566

JOB |

Energies

Energy Value Units
SCF Done: -1249.12678205 Eh
Zero-point correction 0.207989 Eh
Thermal correction to Energy 0.225793 Eh
Thermal correction to Enthalpy 0.226737 Eh
Thermal correction to Gibbs Free Energy 0.160355 Eh
Sum of electronic and zero-point Energies -1248.918793 Eh
Sum of electronic and thermal Energies -1248.900989 Eh
Sum of electronic and thermal Enthalpies -1248.900045 Eh
Sum of electronic and thermal Free Energies -1248.966427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6704 0.0976 -0.7468 1.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5802 -99.8723 -100.0369 -7.1827 1.9088 -0.9716

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