GENERAL INFO

Title: 000005358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1257.48138446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9733 -2.4090 2.0796 3.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9505 -104.7818 -132.9064 10.7610 13.2047 9.7628

JOB |

Energies

Energy Value Units
SCF Done: -1257.48133676 Eh
Zero-point correction 0.332084 Eh
Thermal correction to Energy 0.354578 Eh
Thermal correction to Enthalpy 0.355522 Eh
Thermal correction to Gibbs Free Energy 0.276813 Eh
Sum of electronic and zero-point Energies -1257.149253 Eh
Sum of electronic and thermal Energies -1257.126759 Eh
Sum of electronic and thermal Enthalpies -1257.125815 Eh
Sum of electronic and thermal Free Energies -1257.204524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1037 2.3014 2.1354 3.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7697 -105.2143 -133.6263 12.5682 -13.0006 -7.9979

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