GENERAL INFO

Title: 000167943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 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: -1101.35175938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 -0.3834 0.0042 0.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8083 -101.2758 -116.8157 -1.2215 -0.5457 0.0932

JOB |

Energies

Energy Value Units
SCF Done: -1101.35172821 Eh
Zero-point correction 0.215087 Eh
Thermal correction to Energy 0.230291 Eh
Thermal correction to Enthalpy 0.231235 Eh
Thermal correction to Gibbs Free Energy 0.170871 Eh
Sum of electronic and zero-point Energies -1101.136642 Eh
Sum of electronic and thermal Energies -1101.121437 Eh
Sum of electronic and thermal Enthalpies -1101.120493 Eh
Sum of electronic and thermal Free Energies -1101.180857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5768 -0.3602 -0.0014 0.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3742 -101.1723 -116.8237 -2.3036 0.0003 -0.0108

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