GENERAL INFO

Title: 000103465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 3 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1723.74593444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1428 -2.0744 0.1493 13.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4368 -109.4902 -147.8464 -19.0494 3.5295 -1.2714

JOB |

Energies

Energy Value Units
SCF Done: -1723.74590069 Eh
Zero-point correction 0.213769 Eh
Thermal correction to Energy 0.234521 Eh
Thermal correction to Enthalpy 0.235465 Eh
Thermal correction to Gibbs Free Energy 0.162741 Eh
Sum of electronic and zero-point Energies -1723.532132 Eh
Sum of electronic and thermal Energies -1723.511380 Eh
Sum of electronic and thermal Enthalpies -1723.510436 Eh
Sum of electronic and thermal Free Energies -1723.583159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0415 2.0845 -0.2452 15.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6632 -106.0913 -147.8609 20.9658 -0.9951 1.2818

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