GENERAL INFO

Title: 000243470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N5O2S
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: -1439.57874333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8169 0.2909 0.9712 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5137 -128.8596 -144.2220 -9.1076 3.4648 -1.4192

JOB |

Energies

Energy Value Units
SCF Done: -1439.57869817 Eh
Zero-point correction 0.289083 Eh
Thermal correction to Energy 0.310681 Eh
Thermal correction to Enthalpy 0.311626 Eh
Thermal correction to Gibbs Free Energy 0.235265 Eh
Sum of electronic and zero-point Energies -1439.289615 Eh
Sum of electronic and thermal Energies -1439.268017 Eh
Sum of electronic and thermal Enthalpies -1439.267073 Eh
Sum of electronic and thermal Free Energies -1439.343434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8629 0.4764 0.6692 3.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9319 -131.6919 -143.4247 -9.5392 -1.2230 -1.8179

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