GENERAL INFO

Title: 000155310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 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: -1176.54209222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0010 -6.8067 0.0006 7.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2671 -112.8871 -124.9158 -1.9758 -0.0084 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -1176.54210820 Eh
Zero-point correction 0.221612 Eh
Thermal correction to Energy 0.236761 Eh
Thermal correction to Enthalpy 0.237705 Eh
Thermal correction to Gibbs Free Energy 0.177790 Eh
Sum of electronic and zero-point Energies -1176.320497 Eh
Sum of electronic and thermal Energies -1176.305348 Eh
Sum of electronic and thermal Enthalpies -1176.304403 Eh
Sum of electronic and thermal Free Energies -1176.364319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7184 6.8835 -0.0021 7.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1346 -110.7367 -124.9156 1.7660 0.0103 -0.0203

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