GENERAL INFO

Title: 000052209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 4 S 2
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: -1708.01834870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2035 0.7358 1.8857 2.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3657 -117.8665 -149.2623 -5.6502 6.8958 8.8070

JOB |

Energies

Energy Value Units
SCF Done: -1708.01829774 Eh
Zero-point correction 0.279580 Eh
Thermal correction to Energy 0.299852 Eh
Thermal correction to Enthalpy 0.300796 Eh
Thermal correction to Gibbs Free Energy 0.225565 Eh
Sum of electronic and zero-point Energies -1707.738718 Eh
Sum of electronic and thermal Energies -1707.718446 Eh
Sum of electronic and thermal Enthalpies -1707.717502 Eh
Sum of electronic and thermal Free Energies -1707.792733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4339 0.8963 1.6388 2.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9440 -137.5297 -152.3534 15.7194 -10.5972 1.8789

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