GENERAL INFO

Title: 000084120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1220.79672120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5083 -0.4453 0.4809 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1702 -119.0780 -128.0518 25.5476 -4.6527 2.8972

JOB |

Energies

Energy Value Units
SCF Done: -1220.79671411 Eh
Zero-point correction 0.270034 Eh
Thermal correction to Energy 0.288428 Eh
Thermal correction to Enthalpy 0.289373 Eh
Thermal correction to Gibbs Free Energy 0.223629 Eh
Sum of electronic and zero-point Energies -1220.526680 Eh
Sum of electronic and thermal Energies -1220.508286 Eh
Sum of electronic and thermal Enthalpies -1220.507342 Eh
Sum of electronic and thermal Free Energies -1220.573085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5053 0.4934 -0.4494 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7467 -119.2829 -127.4622 -26.0237 2.8463 3.4350

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