GENERAL INFO

Title: 000190723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 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: -1290.92541638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 -6.3028 0.0002 6.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6587 -130.1524 -136.3389 -10.3965 -0.0031 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1290.92542781 Eh
Zero-point correction 0.252970 Eh
Thermal correction to Energy 0.270846 Eh
Thermal correction to Enthalpy 0.271790 Eh
Thermal correction to Gibbs Free Energy 0.205861 Eh
Sum of electronic and zero-point Energies -1290.672458 Eh
Sum of electronic and thermal Energies -1290.654582 Eh
Sum of electronic and thermal Enthalpies -1290.653638 Eh
Sum of electronic and thermal Free Energies -1290.719567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 6.2823 0.0002 6.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4103 -127.8152 -136.3396 -11.4552 0.0031 -0.0034

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