GENERAL INFO

Title: 000178483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1119.81718436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 -2.3798 -0.0061 3.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2314 -101.3499 -115.3515 8.6507 0.0138 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1119.81718347 Eh
Zero-point correction 0.247240 Eh
Thermal correction to Energy 0.264152 Eh
Thermal correction to Enthalpy 0.265096 Eh
Thermal correction to Gibbs Free Energy 0.201443 Eh
Sum of electronic and zero-point Energies -1119.569944 Eh
Sum of electronic and thermal Energies -1119.553032 Eh
Sum of electronic and thermal Enthalpies -1119.552087 Eh
Sum of electronic and thermal Free Energies -1119.615740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2184 2.4948 0.0055 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6550 -100.0940 -115.3521 -8.1638 -0.0150 -0.0044

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