GENERAL INFO

Title: 000079398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -1137.35914374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3616 -9.2882 -2.4451 9.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5539 -116.0816 -104.0888 -0.6106 -3.1653 -6.1215

JOB |

Energies

Energy Value Units
SCF Done: -1137.35912089 Eh
Zero-point correction 0.206100 Eh
Thermal correction to Energy 0.222264 Eh
Thermal correction to Enthalpy 0.223209 Eh
Thermal correction to Gibbs Free Energy 0.161760 Eh
Sum of electronic and zero-point Energies -1137.153021 Eh
Sum of electronic and thermal Energies -1137.136857 Eh
Sum of electronic and thermal Enthalpies -1137.135912 Eh
Sum of electronic and thermal Free Energies -1137.197361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4052 -9.0971 -3.0625 9.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5237 -113.5117 -105.0315 -0.2690 -2.8468 -6.6390

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