GENERAL INFO

Title: 000066565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39364
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: -1459.24038607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3471 -1.7021 -2.7466 7.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6001 -121.1245 -158.4757 26.3329 21.1137 10.1657

JOB |

Energies

Energy Value Units
SCF Done: -1459.24034011 Eh
Zero-point correction 0.275561 Eh
Thermal correction to Energy 0.297992 Eh
Thermal correction to Enthalpy 0.298936 Eh
Thermal correction to Gibbs Free Energy 0.222468 Eh
Sum of electronic and zero-point Energies -1458.964779 Eh
Sum of electronic and thermal Energies -1458.942348 Eh
Sum of electronic and thermal Enthalpies -1458.941404 Eh
Sum of electronic and thermal Free Energies -1459.017872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5806 2.3992 1.2941 7.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5138 -116.4741 -157.9234 -32.3978 -10.4952 -5.1081

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