GENERAL INFO

Title: 000161167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1235.48283456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4210 6.3131 -3.5658 8.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5669 -121.4555 -119.4555 12.3237 -3.5619 8.0722

JOB |

Energies

Energy Value Units
SCF Done: -1235.48281646 Eh
Zero-point correction 0.235075 Eh
Thermal correction to Energy 0.252176 Eh
Thermal correction to Enthalpy 0.253121 Eh
Thermal correction to Gibbs Free Energy 0.187778 Eh
Sum of electronic and zero-point Energies -1235.247742 Eh
Sum of electronic and thermal Energies -1235.230640 Eh
Sum of electronic and thermal Enthalpies -1235.229696 Eh
Sum of electronic and thermal Free Energies -1235.295038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9726 6.6200 3.5365 8.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1749 -121.6361 -118.6913 -10.5157 -1.9624 -7.8792

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