GENERAL INFO

Title: 000298507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2OS
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: -815.606051542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3213 4.4438 0.0006 4.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2269 -67.7170 -67.9044 12.5362 -0.0050 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -815.606052673 Eh
Zero-point correction 0.133653 Eh
Thermal correction to Energy 0.142857 Eh
Thermal correction to Enthalpy 0.143801 Eh
Thermal correction to Gibbs Free Energy 0.098782 Eh
Sum of electronic and zero-point Energies -815.472400 Eh
Sum of electronic and thermal Energies -815.463196 Eh
Sum of electronic and thermal Enthalpies -815.462252 Eh
Sum of electronic and thermal Free Energies -815.507271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4215 -4.4127 0.0130 4.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1776 -69.0348 -67.9045 13.7834 -0.0348 0.0053

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