GENERAL INFO

Title: 000188299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1176.60140101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9361 -5.2639 3.3508 6.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8370 -123.7997 -105.5594 -6.0896 7.0170 1.5526

JOB |

Energies

Energy Value Units
SCF Done: -1176.60133860 Eh
Zero-point correction 0.231237 Eh
Thermal correction to Energy 0.249206 Eh
Thermal correction to Enthalpy 0.250150 Eh
Thermal correction to Gibbs Free Energy 0.183011 Eh
Sum of electronic and zero-point Energies -1176.370102 Eh
Sum of electronic and thermal Energies -1176.352132 Eh
Sum of electronic and thermal Enthalpies -1176.351188 Eh
Sum of electronic and thermal Free Energies -1176.418328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5679 5.5469 -3.0755 6.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0213 -111.2802 -117.9945 -6.1734 7.7051 7.2078

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