GENERAL INFO

Title: 000146064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 3 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: -1369.44961274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9295 -5.6473 -1.8149 11.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2941 -138.4111 -138.0068 7.5801 0.8569 -6.8674

JOB |

Energies

Energy Value Units
SCF Done: -1369.44959902 Eh
Zero-point correction 0.319049 Eh
Thermal correction to Energy 0.341131 Eh
Thermal correction to Enthalpy 0.342075 Eh
Thermal correction to Gibbs Free Energy 0.267936 Eh
Sum of electronic and zero-point Energies -1369.130550 Eh
Sum of electronic and thermal Energies -1369.108468 Eh
Sum of electronic and thermal Enthalpies -1369.107524 Eh
Sum of electronic and thermal Free Energies -1369.181663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7640 5.9068 -1.8865 11.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8451 -145.2111 -131.5109 -5.4485 3.7481 -1.4167

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