GENERAL INFO

Title: 000264717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5OS
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: -1326.38238705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3188 -3.9756 0.0079 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7564 -137.1231 -139.6383 -2.7723 0.0004 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1326.38238752 Eh
Zero-point correction 0.282273 Eh
Thermal correction to Energy 0.301976 Eh
Thermal correction to Enthalpy 0.302920 Eh
Thermal correction to Gibbs Free Energy 0.231354 Eh
Sum of electronic and zero-point Energies -1326.100115 Eh
Sum of electronic and thermal Energies -1326.080412 Eh
Sum of electronic and thermal Enthalpies -1326.079467 Eh
Sum of electronic and thermal Free Energies -1326.151034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3470 -3.9661 0.0011 4.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7729 -136.7658 -139.6382 1.1218 -0.0023 0.0014

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