GENERAL INFO

Title: 000097414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -1062.62907342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2746 -2.7015 -0.0735 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2112 -97.6444 -96.9960 -13.1718 -0.7230 0.1729

JOB |

Energies

Energy Value Units
SCF Done: -1062.62907331 Eh
Zero-point correction 0.217353 Eh
Thermal correction to Energy 0.233464 Eh
Thermal correction to Enthalpy 0.234408 Eh
Thermal correction to Gibbs Free Energy 0.172249 Eh
Sum of electronic and zero-point Energies -1062.411720 Eh
Sum of electronic and thermal Energies -1062.395610 Eh
Sum of electronic and thermal Enthalpies -1062.394665 Eh
Sum of electronic and thermal Free Energies -1062.456825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2831 2.6983 0.0285 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7754 -97.1059 -97.0110 12.6193 0.0251 0.0176

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