GENERAL INFO

Title: 000072015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46099
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: -1445.95052954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6601 0.9545 -0.1197 1.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3326 -141.1330 -144.4144 8.9233 22.5254 -1.0373

JOB |

Energies

Energy Value Units
SCF Done: -1445.95046928 Eh
Zero-point correction 0.347256 Eh
Thermal correction to Energy 0.370727 Eh
Thermal correction to Enthalpy 0.371671 Eh
Thermal correction to Gibbs Free Energy 0.291891 Eh
Sum of electronic and zero-point Energies -1445.603213 Eh
Sum of electronic and thermal Energies -1445.579742 Eh
Sum of electronic and thermal Enthalpies -1445.578798 Eh
Sum of electronic and thermal Free Energies -1445.658579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6841 -0.8862 0.3295 1.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1683 -142.4448 -143.3096 -14.2862 -19.6315 -1.8576

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