GENERAL INFO

Title: 000240890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5S
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: -1139.45714301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4344 -3.2965 -1.0173 4.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6733 -113.9050 -115.3312 -9.1207 -8.0531 3.4127

JOB |

Energies

Energy Value Units
SCF Done: -1139.45714899 Eh
Zero-point correction 0.303601 Eh
Thermal correction to Energy 0.322259 Eh
Thermal correction to Enthalpy 0.323203 Eh
Thermal correction to Gibbs Free Energy 0.255800 Eh
Sum of electronic and zero-point Energies -1139.153547 Eh
Sum of electronic and thermal Energies -1139.134890 Eh
Sum of electronic and thermal Enthalpies -1139.133946 Eh
Sum of electronic and thermal Free Energies -1139.201349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5259 3.3306 -0.5965 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2854 -110.1438 -117.7481 11.5605 1.6857 -0.8671

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