GENERAL INFO

Title: 000101472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 1 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: -1460.31215533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1155 -4.4503 0.0750 4.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2036 -123.5826 -108.3328 -24.7547 0.3993 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -1460.31214966 Eh
Zero-point correction 0.201634 Eh
Thermal correction to Energy 0.216248 Eh
Thermal correction to Enthalpy 0.217192 Eh
Thermal correction to Gibbs Free Energy 0.157355 Eh
Sum of electronic and zero-point Energies -1460.110515 Eh
Sum of electronic and thermal Energies -1460.095902 Eh
Sum of electronic and thermal Enthalpies -1460.094958 Eh
Sum of electronic and thermal Free Energies -1460.154795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 4.4484 0.0355 4.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4964 -126.1823 -108.3328 -23.1340 -0.2144 0.1526

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