GENERAL INFO

Title: 000296405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N5S
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: -1172.63152968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0190 -2.9741 1.6742 6.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8583 -116.9592 -111.9229 -0.7370 0.7136 4.0229

JOB |

Energies

Energy Value Units
SCF Done: -1172.63149648 Eh
Zero-point correction 0.217871 Eh
Thermal correction to Energy 0.234554 Eh
Thermal correction to Enthalpy 0.235498 Eh
Thermal correction to Gibbs Free Energy 0.168566 Eh
Sum of electronic and zero-point Energies -1172.413625 Eh
Sum of electronic and thermal Energies -1172.396943 Eh
Sum of electronic and thermal Enthalpies -1172.395998 Eh
Sum of electronic and thermal Free Energies -1172.462930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4535 2.6618 -0.0767 6.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2057 -117.8233 -109.8640 -2.4079 -1.3009 -1.0977

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