GENERAL INFO

Title: 000242701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3OS
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: -948.124990025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8592 -5.1130 1.5506 5.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2571 -84.9203 -83.0923 2.3191 6.3680 0.6212

JOB |

Energies

Energy Value Units
SCF Done: -948.124957581 Eh
Zero-point correction 0.183510 Eh
Thermal correction to Energy 0.197095 Eh
Thermal correction to Enthalpy 0.198039 Eh
Thermal correction to Gibbs Free Energy 0.142393 Eh
Sum of electronic and zero-point Energies -947.941448 Eh
Sum of electronic and thermal Energies -947.927862 Eh
Sum of electronic and thermal Enthalpies -947.926918 Eh
Sum of electronic and thermal Free Energies -947.982565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9306 4.9033 2.0580 5.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8788 -83.8056 -83.1103 1.5039 -6.4249 -1.2009

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