GENERAL INFO

Title: 000295695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2S
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: -1332.56958632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0167 0.7699 0.9297 4.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2610 -119.0256 -132.3249 3.7739 4.3398 -13.0058

JOB |

Energies

Energy Value Units
SCF Done: -1332.56953080 Eh
Zero-point correction 0.322791 Eh
Thermal correction to Energy 0.345352 Eh
Thermal correction to Enthalpy 0.346296 Eh
Thermal correction to Gibbs Free Energy 0.269049 Eh
Sum of electronic and zero-point Energies -1332.246740 Eh
Sum of electronic and thermal Energies -1332.224179 Eh
Sum of electronic and thermal Enthalpies -1332.223235 Eh
Sum of electronic and thermal Free Energies -1332.300481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7264 -3.1627 -0.3915 4.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0103 -131.0318 -136.0586 15.1256 8.4124 1.2969

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