GENERAL INFO

Title: 000238734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3S
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: -987.230389017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 1.5793 -0.6577 1.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9248 -87.6625 -91.4256 3.4824 -1.4329 -1.9703

JOB |

Energies

Energy Value Units
SCF Done: -987.230399601 Eh
Zero-point correction 0.199931 Eh
Thermal correction to Energy 0.212536 Eh
Thermal correction to Enthalpy 0.213481 Eh
Thermal correction to Gibbs Free Energy 0.159212 Eh
Sum of electronic and zero-point Energies -987.030469 Eh
Sum of electronic and thermal Energies -987.017863 Eh
Sum of electronic and thermal Enthalpies -987.016919 Eh
Sum of electronic and thermal Free Energies -987.071188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8553 1.7195 -0.0048 1.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7663 -86.7173 -92.2689 3.6609 -0.0070 0.0073

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