GENERAL INFO

Title: 000083356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 3 S 2
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: -1650.93718101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7929 -2.6895 -2.4171 8.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1194 -131.6480 -126.1013 -7.1536 15.4277 2.8416

JOB |

Energies

Energy Value Units
SCF Done: -1650.93715153 Eh
Zero-point correction 0.260621 Eh
Thermal correction to Energy 0.281248 Eh
Thermal correction to Enthalpy 0.282192 Eh
Thermal correction to Gibbs Free Energy 0.210336 Eh
Sum of electronic and zero-point Energies -1650.676531 Eh
Sum of electronic and thermal Energies -1650.655903 Eh
Sum of electronic and thermal Enthalpies -1650.654959 Eh
Sum of electronic and thermal Free Energies -1650.726815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4028 0.3834 -1.7479 8.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8571 -127.8265 -130.0520 -8.7165 16.4376 -1.7786

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