GENERAL INFO

Title: 000184100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -1464.85579925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5307 -3.2982 2.2606 5.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4048 -122.6841 -126.4354 -6.2518 0.6512 2.7386

JOB |

Energies

Energy Value Units
SCF Done: -1464.85577111 Eh
Zero-point correction 0.276312 Eh
Thermal correction to Energy 0.295215 Eh
Thermal correction to Enthalpy 0.296159 Eh
Thermal correction to Gibbs Free Energy 0.226845 Eh
Sum of electronic and zero-point Energies -1464.579459 Eh
Sum of electronic and thermal Energies -1464.560556 Eh
Sum of electronic and thermal Enthalpies -1464.559612 Eh
Sum of electronic and thermal Free Energies -1464.628926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5349 3.7626 1.3379 5.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1464 -123.6427 -124.8569 -4.2403 0.7639 -2.3707

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