GENERAL INFO

Title: 000294264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2S
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: -740.412972117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3023 0.7920 0.0496 1.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2316 -57.2475 -65.6450 -4.6238 -1.0123 0.3899

JOB |

Energies

Energy Value Units
SCF Done: -740.412969304 Eh
Zero-point correction 0.129738 Eh
Thermal correction to Energy 0.139493 Eh
Thermal correction to Enthalpy 0.140437 Eh
Thermal correction to Gibbs Free Energy 0.094585 Eh
Sum of electronic and zero-point Energies -740.283232 Eh
Sum of electronic and thermal Energies -740.273476 Eh
Sum of electronic and thermal Enthalpies -740.272532 Eh
Sum of electronic and thermal Free Energies -740.318384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2729 -0.8397 0.0083 1.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3194 -57.1856 -65.6863 5.2064 -0.0371 0.0040

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