GENERAL INFO

Title: 000289107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183663
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: -1274.93510093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 0.6777 -1.1060 1.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8545 -137.3022 -115.6436 1.2776 1.8983 -12.1645

JOB |

Energies

Energy Value Units
SCF Done: -1274.93507595 Eh
Zero-point correction 0.265697 Eh
Thermal correction to Energy 0.284005 Eh
Thermal correction to Enthalpy 0.284949 Eh
Thermal correction to Gibbs Free Energy 0.217237 Eh
Sum of electronic and zero-point Energies -1274.669379 Eh
Sum of electronic and thermal Energies -1274.651071 Eh
Sum of electronic and thermal Enthalpies -1274.650127 Eh
Sum of electronic and thermal Free Energies -1274.717839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2727 1.2716 0.0715 1.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8681 -110.1098 -141.1987 -2.5648 5.6918 -1.2367

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