GENERAL INFO

Title: 000019003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 4 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: -1447.22038606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0287 3.6340 -3.9142 5.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5158 -151.6483 -147.2244 -5.7027 -5.4350 1.8135

JOB |

Energies

Energy Value Units
SCF Done: -1447.22040986 Eh
Zero-point correction 0.373927 Eh
Thermal correction to Energy 0.397280 Eh
Thermal correction to Enthalpy 0.398224 Eh
Thermal correction to Gibbs Free Energy 0.320635 Eh
Sum of electronic and zero-point Energies -1446.846483 Eh
Sum of electronic and thermal Energies -1446.823130 Eh
Sum of electronic and thermal Enthalpies -1446.822186 Eh
Sum of electronic and thermal Free Energies -1446.899775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0760 4.6090 2.6800 5.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7671 -154.1024 -146.0687 3.2358 -7.2630 -0.4928

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