GENERAL INFO

Title: 000088125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1100.52242335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4860 5.6000 2.9414 8.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0102 -98.5461 -110.7718 10.3671 -21.4251 -6.1059

JOB |

Energies

Energy Value Units
SCF Done: -1100.52248138 Eh
Zero-point correction 0.222633 Eh
Thermal correction to Energy 0.239151 Eh
Thermal correction to Enthalpy 0.240095 Eh
Thermal correction to Gibbs Free Energy 0.177573 Eh
Sum of electronic and zero-point Energies -1100.299849 Eh
Sum of electronic and thermal Energies -1100.283330 Eh
Sum of electronic and thermal Enthalpies -1100.282386 Eh
Sum of electronic and thermal Free Energies -1100.344908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4551 -4.7458 4.2215 8.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4553 -97.3667 -113.0452 15.7834 16.6608 2.6149

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