GENERAL INFO

Title: 000216491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2S
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: -1279.64485091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5677 1.9243 -0.5164 6.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2433 -112.7071 -137.3132 -3.7270 0.1673 1.5230

JOB |

Energies

Energy Value Units
SCF Done: -1279.64477123 Eh
Zero-point correction 0.352680 Eh
Thermal correction to Energy 0.374005 Eh
Thermal correction to Enthalpy 0.374949 Eh
Thermal correction to Gibbs Free Energy 0.300187 Eh
Sum of electronic and zero-point Energies -1279.292091 Eh
Sum of electronic and thermal Energies -1279.270766 Eh
Sum of electronic and thermal Enthalpies -1279.269822 Eh
Sum of electronic and thermal Free Energies -1279.344584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7720 -1.0298 0.4144 6.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6387 -112.3268 -137.3093 1.4569 -0.1047 1.0061

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