GENERAL INFO

Title: 000297129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5S2
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: -1649.20817959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4485 -3.4869 -0.1612 3.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2035 -126.2582 -151.1973 5.3415 1.9066 1.0606

JOB |

Energies

Energy Value Units
SCF Done: -1649.20817621 Eh
Zero-point correction 0.277265 Eh
Thermal correction to Energy 0.297584 Eh
Thermal correction to Enthalpy 0.298528 Eh
Thermal correction to Gibbs Free Energy 0.226503 Eh
Sum of electronic and zero-point Energies -1648.930911 Eh
Sum of electronic and thermal Energies -1648.910592 Eh
Sum of electronic and thermal Enthalpies -1648.909648 Eh
Sum of electronic and thermal Free Energies -1648.981673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 3.4624 0.0199 3.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1648 -129.6389 -151.3272 -3.7106 0.0202 -0.0016

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