GENERAL INFO

Title: 000013904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5 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: -984.844614785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0341 2.3669 -0.0111 3.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9942 -84.7208 -94.0889 -9.7521 0.6866 -0.6517

JOB |

Energies

Energy Value Units
SCF Done: -984.844615624 Eh
Zero-point correction 0.235049 Eh
Thermal correction to Energy 0.250653 Eh
Thermal correction to Enthalpy 0.251597 Eh
Thermal correction to Gibbs Free Energy 0.191477 Eh
Sum of electronic and zero-point Energies -984.609567 Eh
Sum of electronic and thermal Energies -984.593962 Eh
Sum of electronic and thermal Enthalpies -984.593018 Eh
Sum of electronic and thermal Free Energies -984.653139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1743 -2.2387 -0.0002 3.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0438 -82.4489 -94.0744 9.5351 -0.9759 -0.6104

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