GENERAL INFO

Title: 000132597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1159.50182595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0338 -6.9024 0.4991 8.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7896 -111.7555 -108.1718 -20.3022 -1.9339 1.9013

JOB |

Energies

Energy Value Units
SCF Done: -1159.50183880 Eh
Zero-point correction 0.223809 Eh
Thermal correction to Energy 0.240213 Eh
Thermal correction to Enthalpy 0.241157 Eh
Thermal correction to Gibbs Free Energy 0.177794 Eh
Sum of electronic and zero-point Energies -1159.278030 Eh
Sum of electronic and thermal Energies -1159.261626 Eh
Sum of electronic and thermal Enthalpies -1159.260682 Eh
Sum of electronic and thermal Free Energies -1159.324045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1917 6.7819 -0.5310 8.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4960 -112.3469 -108.1142 22.3562 1.5663 2.4317

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