GENERAL INFO

Title: 000003781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 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: -1182.24815891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6111 -0.6872 0.1806 0.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6868 -118.9700 -130.1259 6.8261 1.1398 1.9946

JOB |

Energies

Energy Value Units
SCF Done: -1182.24814639 Eh
Zero-point correction 0.317727 Eh
Thermal correction to Energy 0.336221 Eh
Thermal correction to Enthalpy 0.337165 Eh
Thermal correction to Gibbs Free Energy 0.270875 Eh
Sum of electronic and zero-point Energies -1181.930419 Eh
Sum of electronic and thermal Energies -1181.911926 Eh
Sum of electronic and thermal Enthalpies -1181.910981 Eh
Sum of electronic and thermal Free Energies -1181.977272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 0.7184 0.1811 0.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3676 -118.2886 -130.1490 7.1716 -0.9438 -2.1472

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