GENERAL INFO

Title: 000129441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 O 1 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: -1023.12371024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4804 4.0871 -0.0103 4.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0125 -99.4574 -87.3812 12.4349 -0.0339 0.0334

JOB |

Energies

Energy Value Units
SCF Done: -1023.12370925 Eh
Zero-point correction 0.174663 Eh
Thermal correction to Energy 0.186847 Eh
Thermal correction to Enthalpy 0.187791 Eh
Thermal correction to Gibbs Free Energy 0.135252 Eh
Sum of electronic and zero-point Energies -1022.949047 Eh
Sum of electronic and thermal Energies -1022.936862 Eh
Sum of electronic and thermal Enthalpies -1022.935918 Eh
Sum of electronic and thermal Free Energies -1022.988458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3672 4.0990 0.0005 4.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8301 -98.2380 -87.3812 11.6388 0.0042 -0.0040

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