GENERAL INFO

Title: 000269223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O2S2
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: -1721.99466542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3478 -1.5803 4.3994 4.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5218 -131.4957 -142.4130 -13.5419 -0.5773 2.6382

JOB |

Energies

Energy Value Units
SCF Done: -1721.99460875 Eh
Zero-point correction 0.249982 Eh
Thermal correction to Energy 0.271410 Eh
Thermal correction to Enthalpy 0.272354 Eh
Thermal correction to Gibbs Free Energy 0.195596 Eh
Sum of electronic and zero-point Energies -1721.744626 Eh
Sum of electronic and thermal Energies -1721.723199 Eh
Sum of electronic and thermal Enthalpies -1721.722255 Eh
Sum of electronic and thermal Free Energies -1721.799012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2400 3.5343 3.1050 4.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3050 -132.8698 -138.0006 -10.3446 6.1431 -5.5001

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