GENERAL INFO

Title: 000245260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4S
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: -1157.85752930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6872 4.7336 1.0208 6.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6525 -111.1557 -113.3545 -16.4056 -3.6240 0.3728

JOB |

Energies

Energy Value Units
SCF Done: -1157.85751514 Eh
Zero-point correction 0.255382 Eh
Thermal correction to Energy 0.271426 Eh
Thermal correction to Enthalpy 0.272370 Eh
Thermal correction to Gibbs Free Energy 0.209651 Eh
Sum of electronic and zero-point Energies -1157.602133 Eh
Sum of electronic and thermal Energies -1157.586089 Eh
Sum of electronic and thermal Enthalpies -1157.585145 Eh
Sum of electronic and thermal Free Energies -1157.647864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4922 5.0051 -0.4208 6.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7592 -113.3468 -113.4019 18.2347 -1.3932 -0.0545

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