GENERAL INFO

Title: 000146574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 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: -989.586496057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0898 -0.2273 0.7134 1.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4579 -89.8253 -101.1904 -6.0400 2.3088 -0.3770

JOB |

Energies

Energy Value Units
SCF Done: -989.586492333 Eh
Zero-point correction 0.245533 Eh
Thermal correction to Energy 0.259588 Eh
Thermal correction to Enthalpy 0.260532 Eh
Thermal correction to Gibbs Free Energy 0.205426 Eh
Sum of electronic and zero-point Energies -989.340959 Eh
Sum of electronic and thermal Energies -989.326904 Eh
Sum of electronic and thermal Enthalpies -989.325960 Eh
Sum of electronic and thermal Free Energies -989.381067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0947 -0.1988 0.7145 1.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2417 -89.4288 -101.2463 -6.7721 2.2694 -0.2010

Report data Creative Commons License
This HTML file Creative Commons License