GENERAL INFO

Title: 000047297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 6 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: -1267.70547629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 -1.4670 0.6192 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2702 -111.9124 -115.3812 -1.8686 -4.2149 3.0189

JOB |

Energies

Energy Value Units
SCF Done: -1267.70541993 Eh
Zero-point correction 0.292135 Eh
Thermal correction to Energy 0.314397 Eh
Thermal correction to Enthalpy 0.315341 Eh
Thermal correction to Gibbs Free Energy 0.238049 Eh
Sum of electronic and zero-point Energies -1267.413285 Eh
Sum of electronic and thermal Energies -1267.391023 Eh
Sum of electronic and thermal Enthalpies -1267.390079 Eh
Sum of electronic and thermal Free Energies -1267.467371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1948 1.5475 0.4182 1.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7811 -112.5735 -114.7976 -0.0725 3.3517 -2.7025

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