GENERAL INFO

Title: 000163306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 2 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: -1137.41035073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4737 -3.4012 -4.2730 6.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7488 -107.0267 -109.5365 20.8869 -11.9242 2.8166

JOB |

Energies

Energy Value Units
SCF Done: -1137.41031468 Eh
Zero-point correction 0.208991 Eh
Thermal correction to Energy 0.223421 Eh
Thermal correction to Enthalpy 0.224365 Eh
Thermal correction to Gibbs Free Energy 0.164510 Eh
Sum of electronic and zero-point Energies -1137.201324 Eh
Sum of electronic and thermal Energies -1137.186894 Eh
Sum of electronic and thermal Enthalpies -1137.185949 Eh
Sum of electronic and thermal Free Energies -1137.245805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1825 -3.5928 4.3418 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1319 -107.8148 -108.3537 -21.2253 -11.4597 -2.9175

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