GENERAL INFO

Title: 000274134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3OS
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: -1138.50756359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9883 0.0435 -2.3699 2.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3505 -116.1235 -103.3458 6.8408 4.0834 -7.4818

JOB |

Energies

Energy Value Units
SCF Done: -1138.50751197 Eh
Zero-point correction 0.215801 Eh
Thermal correction to Energy 0.230898 Eh
Thermal correction to Enthalpy 0.231842 Eh
Thermal correction to Gibbs Free Energy 0.173038 Eh
Sum of electronic and zero-point Energies -1138.291711 Eh
Sum of electronic and thermal Energies -1138.276614 Eh
Sum of electronic and thermal Enthalpies -1138.275670 Eh
Sum of electronic and thermal Free Energies -1138.334474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0845 2.2205 -0.7002 2.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9165 -100.5478 -120.8725 -1.1657 2.4286 1.6471

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