GENERAL INFO

Title: 000255444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5OS
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: -1251.45449277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2304 -1.2819 1.0812 2.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9375 -117.2777 -120.0073 -7.0018 8.3401 2.0499

JOB |

Energies

Energy Value Units
SCF Done: -1251.45445400 Eh
Zero-point correction 0.292357 Eh
Thermal correction to Energy 0.313077 Eh
Thermal correction to Enthalpy 0.314021 Eh
Thermal correction to Gibbs Free Energy 0.237314 Eh
Sum of electronic and zero-point Energies -1251.162097 Eh
Sum of electronic and thermal Energies -1251.141377 Eh
Sum of electronic and thermal Enthalpies -1251.140433 Eh
Sum of electronic and thermal Free Energies -1251.217140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 1.5129 -0.7368 2.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3644 -118.1195 -118.9898 8.7744 -6.2026 2.4827

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