GENERAL INFO

Title: 000057789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 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: -1045.33161839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3475 4.8259 0.9199 4.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5224 -88.9305 -97.2071 -9.6234 -2.9926 -0.2953

JOB |

Energies

Energy Value Units
SCF Done: -1045.33162169 Eh
Zero-point correction 0.207369 Eh
Thermal correction to Energy 0.222144 Eh
Thermal correction to Enthalpy 0.223089 Eh
Thermal correction to Gibbs Free Energy 0.163523 Eh
Sum of electronic and zero-point Energies -1045.124253 Eh
Sum of electronic and thermal Energies -1045.109477 Eh
Sum of electronic and thermal Enthalpies -1045.108533 Eh
Sum of electronic and thermal Free Energies -1045.168099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3637 4.8291 -0.8961 4.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3584 -89.0160 -97.1394 10.3880 -3.2598 0.2401

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