GENERAL INFO

Title: 000217675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2OS
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: -1161.68598238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5686 4.1293 2.4796 8.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2010 -124.6009 -113.5199 -18.1299 -4.6138 -12.2853

JOB |

Energies

Energy Value Units
SCF Done: -1161.68595476 Eh
Zero-point correction 0.255512 Eh
Thermal correction to Energy 0.272271 Eh
Thermal correction to Enthalpy 0.273215 Eh
Thermal correction to Gibbs Free Energy 0.210394 Eh
Sum of electronic and zero-point Energies -1161.430443 Eh
Sum of electronic and thermal Energies -1161.413684 Eh
Sum of electronic and thermal Enthalpies -1161.412740 Eh
Sum of electronic and thermal Free Energies -1161.475561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6237 -6.2220 3.1846 8.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6721 -132.7618 -117.6223 -11.0465 1.2272 15.5212

Report data Creative Commons License
This HTML file Creative Commons License