GENERAL INFO

Title: 000207054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1160.60813040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2211 -1.3121 5.2554 5.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3263 -102.5575 -122.0878 -8.5308 -1.7365 1.5991

JOB |

Energies

Energy Value Units
SCF Done: -1160.60818679 Eh
Zero-point correction 0.240834 Eh
Thermal correction to Energy 0.258803 Eh
Thermal correction to Enthalpy 0.259747 Eh
Thermal correction to Gibbs Free Energy 0.190914 Eh
Sum of electronic and zero-point Energies -1160.367353 Eh
Sum of electronic and thermal Energies -1160.349384 Eh
Sum of electronic and thermal Enthalpies -1160.348440 Eh
Sum of electronic and thermal Free Energies -1160.417273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6095 5.4942 0.5215 5.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4634 -116.5301 -109.3574 -0.7327 -0.5964 0.0343

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