GENERAL INFO

Title: 000289211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3OS
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: -1024.24062828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0209 -3.3387 -0.1213 7.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1411 -86.9062 -96.6835 -9.2801 0.1596 1.9237

JOB |

Energies

Energy Value Units
SCF Done: -1024.24064491 Eh
Zero-point correction 0.196118 Eh
Thermal correction to Energy 0.210324 Eh
Thermal correction to Enthalpy 0.211268 Eh
Thermal correction to Gibbs Free Energy 0.154169 Eh
Sum of electronic and zero-point Energies -1024.044527 Eh
Sum of electronic and thermal Energies -1024.030321 Eh
Sum of electronic and thermal Enthalpies -1024.029377 Eh
Sum of electronic and thermal Free Energies -1024.086476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6532 4.0213 -0.1557 7.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9674 -88.6506 -96.7074 -10.8376 -0.1085 -1.8485

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