GENERAL INFO

Title: 000230754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2OS
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: -1120.09175956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7581 0.2073 0.0004 0.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7904 -112.8769 -115.2941 -1.6416 -0.0037 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1120.09176428 Eh
Zero-point correction 0.184827 Eh
Thermal correction to Energy 0.197635 Eh
Thermal correction to Enthalpy 0.198579 Eh
Thermal correction to Gibbs Free Energy 0.145386 Eh
Sum of electronic and zero-point Energies -1119.906937 Eh
Sum of electronic and thermal Energies -1119.894129 Eh
Sum of electronic and thermal Enthalpies -1119.893185 Eh
Sum of electronic and thermal Free Energies -1119.946378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7647 -0.1813 -0.0004 0.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8824 -112.9976 -115.2939 0.3858 0.0036 -0.0029

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