GENERAL INFO

Title: 000148824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 O 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: -1459.31034021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1006 3.3202 -0.9859 9.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5906 -145.3003 -146.4407 -7.4661 4.2355 0.7101

JOB |

Energies

Energy Value Units
SCF Done: -1459.31039135 Eh
Zero-point correction 0.280723 Eh
Thermal correction to Energy 0.300547 Eh
Thermal correction to Enthalpy 0.301491 Eh
Thermal correction to Gibbs Free Energy 0.230838 Eh
Sum of electronic and zero-point Energies -1459.029668 Eh
Sum of electronic and thermal Energies -1459.009844 Eh
Sum of electronic and thermal Enthalpies -1459.008900 Eh
Sum of electronic and thermal Free Energies -1459.079553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1418 3.3531 -0.1068 9.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2551 -144.3535 -145.8591 6.0093 1.0586 0.1038

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