GENERAL INFO

Title: 000260844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O3S2
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: -1798.34245128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0562 -6.1181 -1.3196 6.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6474 -142.1515 -169.2147 14.5899 -28.7339 8.4013

JOB |

Energies

Energy Value Units
SCF Done: -1798.34240418 Eh
Zero-point correction 0.277659 Eh
Thermal correction to Energy 0.299785 Eh
Thermal correction to Enthalpy 0.300730 Eh
Thermal correction to Gibbs Free Energy 0.224604 Eh
Sum of electronic and zero-point Energies -1798.064745 Eh
Sum of electronic and thermal Energies -1798.042619 Eh
Sum of electronic and thermal Enthalpies -1798.041675 Eh
Sum of electronic and thermal Free Energies -1798.117800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2108 4.4514 -4.3243 6.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4276 -149.4982 -156.6860 15.9998 29.8899 -12.0764

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