GENERAL INFO

Title: 000062273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 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: -1195.19471983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5786 3.5830 0.6220 5.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6341 -114.5110 -112.8760 -3.2445 -11.9403 3.6800

JOB |

Energies

Energy Value Units
SCF Done: -1195.19469983 Eh
Zero-point correction 0.184150 Eh
Thermal correction to Energy 0.200925 Eh
Thermal correction to Enthalpy 0.201869 Eh
Thermal correction to Gibbs Free Energy 0.136546 Eh
Sum of electronic and zero-point Energies -1195.010550 Eh
Sum of electronic and thermal Energies -1194.993775 Eh
Sum of electronic and thermal Enthalpies -1194.992831 Eh
Sum of electronic and thermal Free Energies -1195.058154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3343 -2.6892 0.1162 5.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0946 -115.4192 -113.0604 10.8151 9.9838 2.8777

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