GENERAL INFO

Title: 000135147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1576.67803510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6688 2.0281 2.1627 3.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3087 -125.9690 -130.6638 4.3237 -1.2263 9.6159

JOB |

Energies

Energy Value Units
SCF Done: -1576.67800304 Eh
Zero-point correction 0.253034 Eh
Thermal correction to Energy 0.271052 Eh
Thermal correction to Enthalpy 0.271996 Eh
Thermal correction to Gibbs Free Energy 0.203907 Eh
Sum of electronic and zero-point Energies -1576.424969 Eh
Sum of electronic and thermal Energies -1576.406951 Eh
Sum of electronic and thermal Enthalpies -1576.406007 Eh
Sum of electronic and thermal Free Energies -1576.474096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9616 3.2630 0.0322 3.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7085 -118.7071 -137.6633 -3.7184 -3.1635 -3.2560

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