GENERAL INFO

Title: 000290469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3OS2
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: -1460.34657235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6958 3.4801 1.7530 4.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7104 -104.0434 -118.1924 -7.8701 9.7503 1.3327

JOB |

Energies

Energy Value Units
SCF Done: -1460.34655924 Eh
Zero-point correction 0.203541 Eh
Thermal correction to Energy 0.219514 Eh
Thermal correction to Enthalpy 0.220458 Eh
Thermal correction to Gibbs Free Energy 0.157330 Eh
Sum of electronic and zero-point Energies -1460.143018 Eh
Sum of electronic and thermal Energies -1460.127045 Eh
Sum of electronic and thermal Enthalpies -1460.126101 Eh
Sum of electronic and thermal Free Energies -1460.189229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7703 -3.1896 2.1802 4.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2971 -105.5992 -117.7083 -8.9049 -7.9274 -3.6317

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