GENERAL INFO

Title: 000156524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 O 1 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: -1307.89367617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 -3.5003 1.4971 3.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2911 -143.6964 -133.7801 -17.7178 -11.4882 1.5721

JOB |

Energies

Energy Value Units
SCF Done: -1307.89366943 Eh
Zero-point correction 0.248786 Eh
Thermal correction to Energy 0.266807 Eh
Thermal correction to Enthalpy 0.267752 Eh
Thermal correction to Gibbs Free Energy 0.198013 Eh
Sum of electronic and zero-point Energies -1307.644884 Eh
Sum of electronic and thermal Energies -1307.626862 Eh
Sum of electronic and thermal Enthalpies -1307.625918 Eh
Sum of electronic and thermal Free Energies -1307.695656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2640 2.8377 2.5460 3.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7233 -142.0976 -135.7404 -19.9390 5.3678 -4.2306

Report data Creative Commons License
This HTML file Creative Commons License