GENERAL INFO

Title: 000121708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1029.11673832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3808 -0.3477 3.0806 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0147 -95.1461 -96.2394 -5.6512 -7.1554 12.4385

JOB |

Energies

Energy Value Units
SCF Done: -1029.11676014 Eh
Zero-point correction 0.202447 Eh
Thermal correction to Energy 0.216832 Eh
Thermal correction to Enthalpy 0.217777 Eh
Thermal correction to Gibbs Free Energy 0.160261 Eh
Sum of electronic and zero-point Energies -1028.914314 Eh
Sum of electronic and thermal Energies -1028.899928 Eh
Sum of electronic and thermal Enthalpies -1028.898984 Eh
Sum of electronic and thermal Free Energies -1028.956499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8176 0.7951 -2.7534 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8963 -88.6445 -106.7275 6.9176 -3.7119 -4.8802

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