GENERAL INFO

Title: 000233374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O2S
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: -1214.67525276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7720 -6.0761 1.2881 6.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0910 -129.3525 -108.1167 -16.8551 -9.8309 5.7713

JOB |

Energies

Energy Value Units
SCF Done: -1214.67519373 Eh
Zero-point correction 0.239829 Eh
Thermal correction to Energy 0.257714 Eh
Thermal correction to Enthalpy 0.258658 Eh
Thermal correction to Gibbs Free Energy 0.192080 Eh
Sum of electronic and zero-point Energies -1214.435365 Eh
Sum of electronic and thermal Energies -1214.417480 Eh
Sum of electronic and thermal Enthalpies -1214.416535 Eh
Sum of electronic and thermal Free Energies -1214.483114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4007 -5.4164 -3.1101 6.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6409 -121.7801 -113.2810 20.6638 -0.5544 -8.3953

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