GENERAL INFO

Title: 000229358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O3S2
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: -1783.49553463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8241 2.2870 4.1480 5.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3682 -171.1311 -155.2132 0.0597 -9.7823 -0.7819

JOB |

Energies

Energy Value Units
SCF Done: -1783.49547810 Eh
Zero-point correction 0.307164 Eh
Thermal correction to Energy 0.331502 Eh
Thermal correction to Enthalpy 0.332446 Eh
Thermal correction to Gibbs Free Energy 0.249014 Eh
Sum of electronic and zero-point Energies -1783.188314 Eh
Sum of electronic and thermal Energies -1783.163976 Eh
Sum of electronic and thermal Enthalpies -1783.163032 Eh
Sum of electronic and thermal Free Energies -1783.246464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5949 1.5361 -4.6177 5.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9184 -169.3517 -156.1843 1.7005 -13.8168 2.1319

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