GENERAL INFO

Title: 000007087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 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: -1047.32852539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2595 0.4355 -0.0163 3.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9308 -97.9109 -114.3770 0.5282 0.1588 -0.1420

JOB |

Energies

Energy Value Units
SCF Done: -1047.32852573 Eh
Zero-point correction 0.222923 Eh
Thermal correction to Energy 0.237835 Eh
Thermal correction to Enthalpy 0.238779 Eh
Thermal correction to Gibbs Free Energy 0.179923 Eh
Sum of electronic and zero-point Energies -1047.105603 Eh
Sum of electronic and thermal Energies -1047.090691 Eh
Sum of electronic and thermal Enthalpies -1047.089746 Eh
Sum of electronic and thermal Free Energies -1047.148603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2526 -0.4855 0.0034 3.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7137 -98.0647 -114.3787 -0.3521 -0.0024 -0.0042

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