GENERAL INFO

Title: 000065861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 1 S 2
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: -1654.14265369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5989 -3.2442 1.2947 4.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8638 -155.7927 -149.7870 -3.1236 -7.2364 2.8831

JOB |

Energies

Energy Value Units
SCF Done: -1654.14259481 Eh
Zero-point correction 0.298212 Eh
Thermal correction to Energy 0.319907 Eh
Thermal correction to Enthalpy 0.320852 Eh
Thermal correction to Gibbs Free Energy 0.244120 Eh
Sum of electronic and zero-point Energies -1653.844383 Eh
Sum of electronic and thermal Energies -1653.822687 Eh
Sum of electronic and thermal Enthalpies -1653.821743 Eh
Sum of electronic and thermal Free Energies -1653.898475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6889 -3.3280 -0.8088 4.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0482 -155.9213 -149.0032 -0.8512 -5.9631 -0.7043

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