GENERAL INFO

Title: 000063809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 4 O 1 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: -1345.96609055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3457 -0.8845 -1.9254 2.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1431 -131.4244 -142.9614 -6.2375 12.8937 -7.5068

JOB |

Energies

Energy Value Units
SCF Done: -1345.96614034 Eh
Zero-point correction 0.253077 Eh
Thermal correction to Energy 0.271900 Eh
Thermal correction to Enthalpy 0.272844 Eh
Thermal correction to Gibbs Free Energy 0.204470 Eh
Sum of electronic and zero-point Energies -1345.713063 Eh
Sum of electronic and thermal Energies -1345.694240 Eh
Sum of electronic and thermal Enthalpies -1345.693296 Eh
Sum of electronic and thermal Free Energies -1345.761670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3504 0.6714 -2.0095 2.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0235 -131.3359 -146.2718 -4.4686 -10.3619 3.1612

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