GENERAL INFO

Title: 000161851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1256.26697466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4635 6.2088 1.8882 9.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5296 -140.0235 -117.6018 6.5112 6.1168 1.1615

JOB |

Energies

Energy Value Units
SCF Done: -1256.26692705 Eh
Zero-point correction 0.310806 Eh
Thermal correction to Energy 0.332242 Eh
Thermal correction to Enthalpy 0.333186 Eh
Thermal correction to Gibbs Free Energy 0.259012 Eh
Sum of electronic and zero-point Energies -1255.956121 Eh
Sum of electronic and thermal Energies -1255.934685 Eh
Sum of electronic and thermal Enthalpies -1255.933741 Eh
Sum of electronic and thermal Free Energies -1256.007915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3515 6.6160 0.0834 9.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2545 -137.4770 -119.9194 6.1178 4.5999 6.4947

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