GENERAL INFO

Title: 000256334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4S
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: -1161.45267443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7645 -0.1897 -0.8581 2.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6269 -121.3598 -126.9989 3.7136 7.9664 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -1161.45265771 Eh
Zero-point correction 0.323436 Eh
Thermal correction to Energy 0.341596 Eh
Thermal correction to Enthalpy 0.342540 Eh
Thermal correction to Gibbs Free Energy 0.273574 Eh
Sum of electronic and zero-point Energies -1161.129222 Eh
Sum of electronic and thermal Energies -1161.111062 Eh
Sum of electronic and thermal Enthalpies -1161.110118 Eh
Sum of electronic and thermal Free Energies -1161.179083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7557 -0.8909 -0.1720 2.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0264 -125.6503 -122.8869 8.2817 0.4513 -2.1053

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