GENERAL INFO

Title: 000035135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 6 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: -1116.20613434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8394 0.3647 -0.5660 7.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8020 -94.1587 -110.0431 0.7680 1.0529 -0.0782

JOB |

Energies

Energy Value Units
SCF Done: -1116.20616229 Eh
Zero-point correction 0.261316 Eh
Thermal correction to Energy 0.280446 Eh
Thermal correction to Enthalpy 0.281390 Eh
Thermal correction to Gibbs Free Energy 0.212347 Eh
Sum of electronic and zero-point Energies -1115.944847 Eh
Sum of electronic and thermal Energies -1115.925717 Eh
Sum of electronic and thermal Enthalpies -1115.924772 Eh
Sum of electronic and thermal Free Energies -1115.993815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8196 0.8669 -0.0484 7.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3323 -94.1299 -109.9699 -0.9623 0.1404 0.3983

Report data Creative Commons License
This HTML file Creative Commons License