GENERAL INFO

Title: 000178486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 2 S 1
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: -1269.94216026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0553 -0.5661 -0.0081 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4118 -101.5074 -132.9853 2.3017 0.0363 -0.0524

JOB |

Energies

Energy Value Units
SCF Done: -1269.94218205 Eh
Zero-point correction 0.252609 Eh
Thermal correction to Energy 0.271241 Eh
Thermal correction to Enthalpy 0.272186 Eh
Thermal correction to Gibbs Free Energy 0.204860 Eh
Sum of electronic and zero-point Energies -1269.689573 Eh
Sum of electronic and thermal Energies -1269.670941 Eh
Sum of electronic and thermal Enthalpies -1269.669996 Eh
Sum of electronic and thermal Free Energies -1269.737322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0628 0.5101 0.0081 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6750 -101.3991 -132.9857 -1.3826 -0.0335 -0.0514

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