GENERAL INFO

Title: 000264716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N5O2S
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: -1367.04320813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3299 0.1243 1.2358 3.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8802 -128.4770 -148.8946 -4.6644 -10.8177 2.5158

JOB |

Energies

Energy Value Units
SCF Done: -1367.04320940 Eh
Zero-point correction 0.346183 Eh
Thermal correction to Energy 0.369704 Eh
Thermal correction to Enthalpy 0.370649 Eh
Thermal correction to Gibbs Free Energy 0.287394 Eh
Sum of electronic and zero-point Energies -1366.697026 Eh
Sum of electronic and thermal Energies -1366.673505 Eh
Sum of electronic and thermal Enthalpies -1366.672561 Eh
Sum of electronic and thermal Free Energies -1366.755816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3491 0.5903 1.0325 3.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6662 -134.0761 -144.2041 1.2657 10.7714 -8.9662

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