GENERAL INFO

Title: 000154104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 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: -1293.33899900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5177 1.7188 1.6154 6.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1803 -134.8366 -134.3563 8.2198 -3.0516 -2.8181

JOB |

Energies

Energy Value Units
SCF Done: -1293.33894294 Eh
Zero-point correction 0.303444 Eh
Thermal correction to Energy 0.320095 Eh
Thermal correction to Enthalpy 0.321039 Eh
Thermal correction to Gibbs Free Energy 0.258160 Eh
Sum of electronic and zero-point Energies -1293.035498 Eh
Sum of electronic and thermal Energies -1293.018848 Eh
Sum of electronic and thermal Enthalpies -1293.017904 Eh
Sum of electronic and thermal Free Energies -1293.080783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3936 2.1984 1.5261 6.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9703 -133.9770 -133.5668 10.8297 -2.5595 -2.2675

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