GENERAL INFO

Title: 000088915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1062.38854299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7345 -5.9685 0.0462 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1692 -92.4493 -106.8985 -16.1914 -0.3411 -0.0791

JOB |

Energies

Energy Value Units
SCF Done: -1062.38855252 Eh
Zero-point correction 0.203076 Eh
Thermal correction to Energy 0.218451 Eh
Thermal correction to Enthalpy 0.219396 Eh
Thermal correction to Gibbs Free Energy 0.157909 Eh
Sum of electronic and zero-point Energies -1062.185477 Eh
Sum of electronic and thermal Energies -1062.170101 Eh
Sum of electronic and thermal Enthalpies -1062.169157 Eh
Sum of electronic and thermal Free Energies -1062.230643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0025 -5.8838 0.0480 6.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5584 -95.7907 -106.8982 -13.6485 -0.3424 -0.1088

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