GENERAL INFO

Title: 000237439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2S
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: -1274.73336037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9472 -2.3508 -5.0539 7.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5636 -123.7643 -141.4113 0.5223 -12.5824 0.5250

JOB |

Energies

Energy Value Units
SCF Done: -1274.73335157 Eh
Zero-point correction 0.263119 Eh
Thermal correction to Energy 0.281828 Eh
Thermal correction to Enthalpy 0.282772 Eh
Thermal correction to Gibbs Free Energy 0.212885 Eh
Sum of electronic and zero-point Energies -1274.470232 Eh
Sum of electronic and thermal Energies -1274.451524 Eh
Sum of electronic and thermal Enthalpies -1274.450579 Eh
Sum of electronic and thermal Free Energies -1274.520466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8718 2.8498 -4.8666 7.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6525 -123.4939 -140.8053 -0.8095 12.0803 0.3018

Report data Creative Commons License
This HTML file Creative Commons License