GENERAL INFO

Title: 000185018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1079.68513570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3836 1.2493 1.8506 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8878 -104.0978 -105.5792 8.4919 5.5655 2.4794

JOB |

Energies

Energy Value Units
SCF Done: -1079.68511411 Eh
Zero-point correction 0.222667 Eh
Thermal correction to Energy 0.239321 Eh
Thermal correction to Enthalpy 0.240265 Eh
Thermal correction to Gibbs Free Energy 0.179341 Eh
Sum of electronic and zero-point Energies -1079.462447 Eh
Sum of electronic and thermal Energies -1079.445793 Eh
Sum of electronic and thermal Enthalpies -1079.444849 Eh
Sum of electronic and thermal Free Energies -1079.505773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9726 -0.1567 2.4351 2.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3014 -106.4479 -97.2086 4.3460 -10.7825 -2.6798

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