GENERAL INFO

Title: 000234532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2OS
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: -1127.22529206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1946 2.7376 -3.2404 4.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6743 -99.8320 -125.2153 16.7901 -0.1911 -4.6661

JOB |

Energies

Energy Value Units
SCF Done: -1127.22522446 Eh
Zero-point correction 0.311369 Eh
Thermal correction to Energy 0.332511 Eh
Thermal correction to Enthalpy 0.333455 Eh
Thermal correction to Gibbs Free Energy 0.258381 Eh
Sum of electronic and zero-point Energies -1126.913855 Eh
Sum of electronic and thermal Energies -1126.892713 Eh
Sum of electronic and thermal Enthalpies -1126.891769 Eh
Sum of electronic and thermal Free Energies -1126.966844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6197 3.9695 1.0178 4.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9924 -106.7263 -121.6560 -10.6045 10.0175 -9.3014

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