GENERAL INFO

Title: 000149603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -1008.03503227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8683 2.7961 -0.0007 8.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1166 -91.4660 -108.2438 -19.1238 -0.0061 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1008.03503049 Eh
Zero-point correction 0.195569 Eh
Thermal correction to Energy 0.208563 Eh
Thermal correction to Enthalpy 0.209507 Eh
Thermal correction to Gibbs Free Energy 0.156193 Eh
Sum of electronic and zero-point Energies -1007.839461 Eh
Sum of electronic and thermal Energies -1007.826467 Eh
Sum of electronic and thermal Enthalpies -1007.825523 Eh
Sum of electronic and thermal Free Energies -1007.878837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8472 2.8548 0.0008 8.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5763 -91.0205 -108.2438 18.1607 -0.0053 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License