GENERAL INFO

Title: 000246235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N5S
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: -1217.95618864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2534 3.0854 0.5967 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3176 -122.2369 -128.9009 -8.3743 -6.6939 2.9075

JOB |

Energies

Energy Value Units
SCF Done: -1217.95616532 Eh
Zero-point correction 0.359558 Eh
Thermal correction to Energy 0.381832 Eh
Thermal correction to Enthalpy 0.382776 Eh
Thermal correction to Gibbs Free Energy 0.304052 Eh
Sum of electronic and zero-point Energies -1217.596607 Eh
Sum of electronic and thermal Energies -1217.574334 Eh
Sum of electronic and thermal Enthalpies -1217.573389 Eh
Sum of electronic and thermal Free Energies -1217.652113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3119 3.0929 0.2106 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9454 -120.6594 -129.5644 -8.7334 -5.5005 2.0147

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