GENERAL INFO

Title: 000073233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 S 2
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: -1209.75162591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2506 -0.0771 2.8510 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0993 -78.2748 -78.6915 -7.7794 4.9195 0.7059

JOB |

Energies

Energy Value Units
SCF Done: -1209.75161468 Eh
Zero-point correction 0.136284 Eh
Thermal correction to Energy 0.148728 Eh
Thermal correction to Enthalpy 0.149672 Eh
Thermal correction to Gibbs Free Energy 0.096085 Eh
Sum of electronic and zero-point Energies -1209.615330 Eh
Sum of electronic and thermal Energies -1209.602887 Eh
Sum of electronic and thermal Enthalpies -1209.601943 Eh
Sum of electronic and thermal Free Energies -1209.655530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0863 0.8135 -2.7433 2.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9577 -76.9380 -78.1298 11.0382 -3.6099 -0.0922

Report data Creative Commons License
This HTML file Creative Commons License