GENERAL INFO

Title: 000056950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 2 S 1
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: -1327.73877373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0974 -0.5688 3.6557 8.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3145 -128.0529 -131.8029 -0.9315 30.1079 -1.2083

JOB |

Energies

Energy Value Units
SCF Done: -1327.73878571 Eh
Zero-point correction 0.317550 Eh
Thermal correction to Energy 0.338892 Eh
Thermal correction to Enthalpy 0.339837 Eh
Thermal correction to Gibbs Free Energy 0.264462 Eh
Sum of electronic and zero-point Energies -1327.421236 Eh
Sum of electronic and thermal Energies -1327.399893 Eh
Sum of electronic and thermal Enthalpies -1327.398949 Eh
Sum of electronic and thermal Free Energies -1327.474323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3775 2.9725 0.8948 8.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9934 -124.5760 -129.2367 -23.0470 -6.9815 -1.1719

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