GENERAL INFO

Title: 000148411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80248
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: -1176.75883484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6094 0.2669 -2.2835 4.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2917 -98.3155 -118.6221 7.5990 10.3823 -1.4623

JOB |

Energies

Energy Value Units
SCF Done: -1176.75881439 Eh
Zero-point correction 0.234737 Eh
Thermal correction to Energy 0.252571 Eh
Thermal correction to Enthalpy 0.253515 Eh
Thermal correction to Gibbs Free Energy 0.186636 Eh
Sum of electronic and zero-point Energies -1176.524078 Eh
Sum of electronic and thermal Energies -1176.506244 Eh
Sum of electronic and thermal Enthalpies -1176.505299 Eh
Sum of electronic and thermal Free Energies -1176.572179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5556 -0.3846 -2.3509 4.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3690 -99.1364 -117.8156 6.0410 -10.4709 3.0457

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