GENERAL INFO

Title: 000150471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1197.43672457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5237 -0.3668 -2.3634 3.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5242 -110.1372 -126.9397 19.2467 -4.0578 5.8672

JOB |

Energies

Energy Value Units
SCF Done: -1197.43673328 Eh
Zero-point correction 0.227979 Eh
Thermal correction to Energy 0.245060 Eh
Thermal correction to Enthalpy 0.246004 Eh
Thermal correction to Gibbs Free Energy 0.181529 Eh
Sum of electronic and zero-point Energies -1197.208754 Eh
Sum of electronic and thermal Energies -1197.191673 Eh
Sum of electronic and thermal Enthalpies -1197.190729 Eh
Sum of electronic and thermal Free Energies -1197.255205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7119 2.4137 -2.3988 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8232 -106.7012 -126.8636 -18.9256 4.8789 4.0740

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