GENERAL INFO

Title: 000257143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162026
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: -948.215963407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 -1.6551 -1.3327 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5191 -78.5828 -85.5424 -4.9973 -7.4367 -1.1493

JOB |

Energies

Energy Value Units
SCF Done: -948.215973114 Eh
Zero-point correction 0.186965 Eh
Thermal correction to Energy 0.199595 Eh
Thermal correction to Enthalpy 0.200539 Eh
Thermal correction to Gibbs Free Energy 0.147845 Eh
Sum of electronic and zero-point Energies -948.029008 Eh
Sum of electronic and thermal Energies -948.016379 Eh
Sum of electronic and thermal Enthalpies -948.015434 Eh
Sum of electronic and thermal Free Energies -948.068129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 1.6427 1.3590 2.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2127 -77.4566 -85.7455 4.9041 7.2628 -0.4109

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