GENERAL INFO

Title: 000122935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 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: -1141.08971599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7710 -3.5582 0.0000 5.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8923 -106.6323 -112.7504 -21.3613 -0.0053 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1141.08971410 Eh
Zero-point correction 0.190663 Eh
Thermal correction to Energy 0.205635 Eh
Thermal correction to Enthalpy 0.206579 Eh
Thermal correction to Gibbs Free Energy 0.147781 Eh
Sum of electronic and zero-point Energies -1140.899051 Eh
Sum of electronic and thermal Energies -1140.884079 Eh
Sum of electronic and thermal Enthalpies -1140.883135 Eh
Sum of electronic and thermal Free Energies -1140.941933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7248 3.6193 0.0000 5.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4408 -107.0655 -112.7503 20.3760 0.0036 0.0055

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