GENERAL INFO

Title: 000248252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NS
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: -1030.04492237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1678 1.8434 -0.8494 3.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3012 -96.6781 -111.1562 -5.0679 -0.3796 -6.0827

JOB |

Energies

Energy Value Units
SCF Done: -1030.04492297 Eh
Zero-point correction 0.211857 Eh
Thermal correction to Energy 0.225617 Eh
Thermal correction to Enthalpy 0.226561 Eh
Thermal correction to Gibbs Free Energy 0.168953 Eh
Sum of electronic and zero-point Energies -1029.833066 Eh
Sum of electronic and thermal Energies -1029.819306 Eh
Sum of electronic and thermal Enthalpies -1029.818362 Eh
Sum of electronic and thermal Free Energies -1029.875970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9433 -2.3335 0.2192 3.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5038 -95.0514 -113.3847 5.5993 1.2761 -1.2918

Report data Creative Commons License
This HTML file Creative Commons License