GENERAL INFO

Title: 000216994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2S
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: -1128.15038233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6630 2.1402 -0.8909 2.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4847 -119.7224 -111.0240 1.9978 -6.2207 -4.1744

JOB |

Energies

Energy Value Units
SCF Done: -1128.15041957 Eh
Zero-point correction 0.324819 Eh
Thermal correction to Energy 0.342832 Eh
Thermal correction to Enthalpy 0.343776 Eh
Thermal correction to Gibbs Free Energy 0.277602 Eh
Sum of electronic and zero-point Energies -1127.825601 Eh
Sum of electronic and thermal Energies -1127.807588 Eh
Sum of electronic and thermal Enthalpies -1127.806643 Eh
Sum of electronic and thermal Free Energies -1127.872817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5353 -2.2042 -0.8174 2.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3724 -121.0179 -110.1938 1.3837 6.9070 1.0359

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