GENERAL INFO

Title: 000014652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9160
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: -1197.43302463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9241 -2.9435 3.9879 9.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9406 -112.0439 -122.6261 3.3282 25.6615 1.7147

JOB |

Energies

Energy Value Units
SCF Done: -1197.43301072 Eh
Zero-point correction 0.228843 Eh
Thermal correction to Energy 0.245586 Eh
Thermal correction to Enthalpy 0.246530 Eh
Thermal correction to Gibbs Free Energy 0.183041 Eh
Sum of electronic and zero-point Energies -1197.204168 Eh
Sum of electronic and thermal Energies -1197.187424 Eh
Sum of electronic and thermal Enthalpies -1197.186480 Eh
Sum of electronic and thermal Free Energies -1197.249970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9091 2.4062 4.3605 9.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7284 -111.9667 -123.1548 7.4882 -23.1670 -0.6647

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