GENERAL INFO

Title: 000255164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3OS
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: -1216.88002907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3186 0.4880 0.5852 5.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0967 -167.6225 -139.9015 -5.1661 10.7199 -4.1660

JOB |

Energies

Energy Value Units
SCF Done: -1216.88001023 Eh
Zero-point correction 0.265213 Eh
Thermal correction to Energy 0.286274 Eh
Thermal correction to Enthalpy 0.287219 Eh
Thermal correction to Gibbs Free Energy 0.211604 Eh
Sum of electronic and zero-point Energies -1216.614798 Eh
Sum of electronic and thermal Energies -1216.593736 Eh
Sum of electronic and thermal Enthalpies -1216.592792 Eh
Sum of electronic and thermal Free Energies -1216.668406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2308 -0.1123 -1.2212 5.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0733 -168.6185 -141.6978 -0.3057 9.1666 -0.1612

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