GENERAL INFO

Title: 000031772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1325.78187639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8882 5.0964 -2.6600 6.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9817 -128.2562 -109.4704 1.9686 5.0274 -0.9174

JOB |

Energies

Energy Value Units
SCF Done: -1325.78176676 Eh
Zero-point correction 0.232336 Eh
Thermal correction to Energy 0.251080 Eh
Thermal correction to Enthalpy 0.252024 Eh
Thermal correction to Gibbs Free Energy 0.183399 Eh
Sum of electronic and zero-point Energies -1325.549431 Eh
Sum of electronic and thermal Energies -1325.530687 Eh
Sum of electronic and thermal Enthalpies -1325.529742 Eh
Sum of electronic and thermal Free Energies -1325.598368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2082 5.3906 -1.4298 6.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5966 -115.9325 -119.8100 0.6450 8.1545 8.8730

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