GENERAL INFO

Title: 000005344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 3 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: -1213.65471678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2591 -1.2259 2.7509 3.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2728 -115.0398 -122.8670 1.8630 18.6323 10.0067

JOB |

Energies

Energy Value Units
SCF Done: -1213.65469949 Eh
Zero-point correction 0.228215 Eh
Thermal correction to Energy 0.247394 Eh
Thermal correction to Enthalpy 0.248339 Eh
Thermal correction to Gibbs Free Energy 0.177611 Eh
Sum of electronic and zero-point Energies -1213.426484 Eh
Sum of electronic and thermal Energies -1213.407305 Eh
Sum of electronic and thermal Enthalpies -1213.406361 Eh
Sum of electronic and thermal Free Energies -1213.477089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2014 -2.5318 -1.7070 3.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1575 -119.9999 -118.5660 -18.1072 -3.6818 -9.9462

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