GENERAL INFO

Title: 000013263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -1024.09861173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3562 2.6836 0.0139 3.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5882 -95.1450 -100.3830 -6.8283 0.6543 -0.4112

JOB |

Energies

Energy Value Units
SCF Done: -1024.09861633 Eh
Zero-point correction 0.263187 Eh
Thermal correction to Energy 0.280848 Eh
Thermal correction to Enthalpy 0.281792 Eh
Thermal correction to Gibbs Free Energy 0.216394 Eh
Sum of electronic and zero-point Energies -1023.835429 Eh
Sum of electronic and thermal Energies -1023.817768 Eh
Sum of electronic and thermal Enthalpies -1023.816824 Eh
Sum of electronic and thermal Free Energies -1023.882222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3127 -2.7050 -0.0117 3.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4288 -94.1679 -100.3619 6.2863 -1.0226 -0.2422

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