GENERAL INFO

Title: 000296442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5S
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: -1096.52091975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2036 6.8781 -0.7258 8.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5936 -113.4367 -110.7230 -6.9016 1.1113 0.6382

JOB |

Energies

Energy Value Units
SCF Done: -1096.52089513 Eh
Zero-point correction 0.208637 Eh
Thermal correction to Energy 0.224045 Eh
Thermal correction to Enthalpy 0.224989 Eh
Thermal correction to Gibbs Free Energy 0.164444 Eh
Sum of electronic and zero-point Energies -1096.312258 Eh
Sum of electronic and thermal Energies -1096.296850 Eh
Sum of electronic and thermal Enthalpies -1096.295906 Eh
Sum of electronic and thermal Free Energies -1096.356451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0768 7.0090 0.1364 8.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2429 -112.9598 -110.6206 5.4839 0.7084 0.0832

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