GENERAL INFO

Title: 000252180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N7S
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: -1321.36080182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7119 -2.4875 -1.2059 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0627 -117.3932 -137.3444 -3.6249 5.3425 2.2740

JOB |

Energies

Energy Value Units
SCF Done: -1321.36082795 Eh
Zero-point correction 0.260016 Eh
Thermal correction to Energy 0.279148 Eh
Thermal correction to Enthalpy 0.280092 Eh
Thermal correction to Gibbs Free Energy 0.211748 Eh
Sum of electronic and zero-point Energies -1321.100812 Eh
Sum of electronic and thermal Energies -1321.081680 Eh
Sum of electronic and thermal Enthalpies -1321.080736 Eh
Sum of electronic and thermal Free Energies -1321.149080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8017 -2.5052 0.9303 3.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4368 -117.0923 -137.8717 4.2604 4.8168 0.0709

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