GENERAL INFO

Title: 000043947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1445.81236018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6625 3.1814 0.8800 3.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0035 -138.1017 -140.7700 18.2239 -13.4978 17.3939

JOB |

Energies

Energy Value Units
SCF Done: -1445.81224112 Eh
Zero-point correction 0.349733 Eh
Thermal correction to Energy 0.373125 Eh
Thermal correction to Enthalpy 0.374069 Eh
Thermal correction to Gibbs Free Energy 0.293569 Eh
Sum of electronic and zero-point Energies -1445.462508 Eh
Sum of electronic and thermal Energies -1445.439116 Eh
Sum of electronic and thermal Enthalpies -1445.438172 Eh
Sum of electronic and thermal Free Energies -1445.518672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3126 3.3281 -0.4033 3.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0838 -129.0022 -146.8924 -12.5401 -17.9867 -15.1929

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