GENERAL INFO

Title: 000155635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 1 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: -1101.63050659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5188 -0.8511 0.3269 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4519 -119.8775 -106.3974 1.2281 -0.2141 6.1706

JOB |

Energies

Energy Value Units
SCF Done: -1101.63052017 Eh
Zero-point correction 0.235412 Eh
Thermal correction to Energy 0.249793 Eh
Thermal correction to Enthalpy 0.250737 Eh
Thermal correction to Gibbs Free Energy 0.193322 Eh
Sum of electronic and zero-point Energies -1101.395108 Eh
Sum of electronic and thermal Energies -1101.380727 Eh
Sum of electronic and thermal Enthalpies -1101.379783 Eh
Sum of electronic and thermal Free Energies -1101.437198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5248 -0.8384 0.2719 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6145 -120.2749 -105.7309 1.5662 -0.1010 5.3083

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