GENERAL INFO

Title: 000080513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 4 O 2 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: -1003.68306610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -1.9873 0.0028 1.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3794 -85.0819 -89.6875 -0.0052 7.3535 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1003.68304879 Eh
Zero-point correction 0.217150 Eh
Thermal correction to Energy 0.234013 Eh
Thermal correction to Enthalpy 0.234957 Eh
Thermal correction to Gibbs Free Energy 0.168293 Eh
Sum of electronic and zero-point Energies -1003.465899 Eh
Sum of electronic and thermal Energies -1003.449036 Eh
Sum of electronic and thermal Enthalpies -1003.448092 Eh
Sum of electronic and thermal Free Energies -1003.514755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 1.9872 -0.0075 1.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7956 -86.1596 -89.2721 -0.0134 -7.7093 -0.0071

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