GENERAL INFO

Title: 000205971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4O3S
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: -1387.91524343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6155 0.5314 -6.8803 8.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9066 -129.1981 -141.5016 9.9172 18.6415 0.7564

JOB |

Energies

Energy Value Units
SCF Done: -1387.91514771 Eh
Zero-point correction 0.354375 Eh
Thermal correction to Energy 0.377797 Eh
Thermal correction to Enthalpy 0.378741 Eh
Thermal correction to Gibbs Free Energy 0.300109 Eh
Sum of electronic and zero-point Energies -1387.560773 Eh
Sum of electronic and thermal Energies -1387.537351 Eh
Sum of electronic and thermal Enthalpies -1387.536407 Eh
Sum of electronic and thermal Free Energies -1387.615039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4165 0.3218 -7.0515 8.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9971 -128.5749 -143.2156 11.2321 -17.3562 0.1637

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