GENERAL INFO

Title: 000195125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 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: -1295.73991020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0517 4.5131 1.4090 4.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1583 -143.8608 -132.3349 -11.0201 -12.6476 -3.6582

JOB |

Energies

Energy Value Units
SCF Done: -1295.73994017 Eh
Zero-point correction 0.261573 Eh
Thermal correction to Energy 0.279690 Eh
Thermal correction to Enthalpy 0.280634 Eh
Thermal correction to Gibbs Free Energy 0.213229 Eh
Sum of electronic and zero-point Energies -1295.478368 Eh
Sum of electronic and thermal Energies -1295.460250 Eh
Sum of electronic and thermal Enthalpies -1295.459306 Eh
Sum of electronic and thermal Free Energies -1295.526712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7664 -3.7913 -1.1969 4.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1281 -114.9062 -130.8725 13.0869 10.0564 8.0213

Report data Creative Commons License
This HTML file Creative Commons License