GENERAL INFO

Title: 000021182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 S 1
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: -1052.06221752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 -2.6015 -2.3401 3.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9632 -95.5170 -113.3766 -9.9705 -5.2070 -2.3062

JOB |

Energies

Energy Value Units
SCF Done: -1052.06210026 Eh
Zero-point correction 0.309824 Eh
Thermal correction to Energy 0.327422 Eh
Thermal correction to Enthalpy 0.328366 Eh
Thermal correction to Gibbs Free Energy 0.263132 Eh
Sum of electronic and zero-point Energies -1051.752276 Eh
Sum of electronic and thermal Energies -1051.734678 Eh
Sum of electronic and thermal Enthalpies -1051.733734 Eh
Sum of electronic and thermal Free Energies -1051.798968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6270 2.5323 2.3505 3.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3195 -91.5163 -113.5018 7.2118 5.4152 -0.9656

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