GENERAL INFO

Title: 000270930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N5S
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: -1403.37649338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0419 1.2089 0.0049 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9535 -149.3417 -150.3757 -9.8770 -0.0183 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1403.37649258 Eh
Zero-point correction 0.299557 Eh
Thermal correction to Energy 0.320491 Eh
Thermal correction to Enthalpy 0.321435 Eh
Thermal correction to Gibbs Free Energy 0.244552 Eh
Sum of electronic and zero-point Energies -1403.076935 Eh
Sum of electronic and thermal Energies -1403.056002 Eh
Sum of electronic and thermal Enthalpies -1403.055058 Eh
Sum of electronic and thermal Free Energies -1403.131941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0403 -1.2128 0.0011 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9273 -149.4554 -150.3756 -9.9714 0.0025 0.0058

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