GENERAL INFO

Title: 000145768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 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: -1233.98811954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6597 -1.1925 1.8902 2.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0900 -128.2822 -132.8782 25.0199 24.0919 8.7198

JOB |

Energies

Energy Value Units
SCF Done: -1233.98812628 Eh
Zero-point correction 0.267245 Eh
Thermal correction to Energy 0.285855 Eh
Thermal correction to Enthalpy 0.286799 Eh
Thermal correction to Gibbs Free Energy 0.218805 Eh
Sum of electronic and zero-point Energies -1233.720881 Eh
Sum of electronic and thermal Energies -1233.702272 Eh
Sum of electronic and thermal Enthalpies -1233.701328 Eh
Sum of electronic and thermal Free Energies -1233.769321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6666 0.2938 2.2129 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7436 -120.8948 -139.0019 35.1348 2.2971 -0.4931

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