GENERAL INFO

Title: 000295839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4S
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: -1159.03209164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2679 -5.5156 -0.6480 6.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3188 -120.8095 -116.0181 -4.0041 -1.1050 -0.3843

JOB |

Energies

Energy Value Units
SCF Done: -1159.03208407 Eh
Zero-point correction 0.274871 Eh
Thermal correction to Energy 0.293625 Eh
Thermal correction to Enthalpy 0.294569 Eh
Thermal correction to Gibbs Free Energy 0.223793 Eh
Sum of electronic and zero-point Energies -1158.757213 Eh
Sum of electronic and thermal Energies -1158.738459 Eh
Sum of electronic and thermal Enthalpies -1158.737515 Eh
Sum of electronic and thermal Free Energies -1158.808291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4800 -5.4225 -0.0373 6.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2153 -120.7576 -116.0079 3.0315 -0.0491 0.1626

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