GENERAL INFO

Title: 000074200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 1 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: -1067.17114961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8689 1.2275 -1.6187 3.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5045 -103.9972 -108.5353 -8.8743 5.1199 4.2434

JOB |

Energies

Energy Value Units
SCF Done: -1067.17112485 Eh
Zero-point correction 0.210840 Eh
Thermal correction to Energy 0.224916 Eh
Thermal correction to Enthalpy 0.225860 Eh
Thermal correction to Gibbs Free Energy 0.169892 Eh
Sum of electronic and zero-point Energies -1066.960285 Eh
Sum of electronic and thermal Energies -1066.946209 Eh
Sum of electronic and thermal Enthalpies -1066.945265 Eh
Sum of electronic and thermal Free Energies -1067.001233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6511 -1.5568 -1.7041 3.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1287 -105.9743 -107.2406 -7.7589 -1.7951 -4.9552

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