GENERAL INFO

Title: 000050307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1371.71842414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0335 1.4379 2.1121 3.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6262 -139.1643 -148.9511 6.3231 -5.6322 -1.9865

JOB |

Energies

Energy Value Units
SCF Done: -1371.71838513 Eh
Zero-point correction 0.350562 Eh
Thermal correction to Energy 0.373833 Eh
Thermal correction to Enthalpy 0.374777 Eh
Thermal correction to Gibbs Free Energy 0.293996 Eh
Sum of electronic and zero-point Energies -1371.367823 Eh
Sum of electronic and thermal Energies -1371.344552 Eh
Sum of electronic and thermal Enthalpies -1371.343608 Eh
Sum of electronic and thermal Free Energies -1371.424389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9632 1.1592 -2.3372 3.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5949 -140.6993 -149.9151 -6.5701 -3.5797 -0.5211

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