GENERAL INFO

Title: 000241407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5S
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: -1178.70625169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0297 3.3280 0.1106 3.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7298 -117.2632 -123.8721 -7.1991 2.6571 0.9282

JOB |

Energies

Energy Value Units
SCF Done: -1178.70623839 Eh
Zero-point correction 0.331257 Eh
Thermal correction to Energy 0.352070 Eh
Thermal correction to Enthalpy 0.353014 Eh
Thermal correction to Gibbs Free Energy 0.279648 Eh
Sum of electronic and zero-point Energies -1178.374982 Eh
Sum of electronic and thermal Energies -1178.354169 Eh
Sum of electronic and thermal Enthalpies -1178.353225 Eh
Sum of electronic and thermal Free Energies -1178.426590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0499 3.3172 0.0157 3.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0874 -116.9082 -123.8483 6.4731 3.4868 -0.5932

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