GENERAL INFO

Title: 000214530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2OS
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: -970.193657789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3062 -3.5605 0.6170 4.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2230 -90.0048 -94.6832 -0.7077 -3.6750 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -970.193639041 Eh
Zero-point correction 0.203884 Eh
Thermal correction to Energy 0.217431 Eh
Thermal correction to Enthalpy 0.218376 Eh
Thermal correction to Gibbs Free Energy 0.162075 Eh
Sum of electronic and zero-point Energies -969.989756 Eh
Sum of electronic and thermal Energies -969.976208 Eh
Sum of electronic and thermal Enthalpies -969.975263 Eh
Sum of electronic and thermal Free Energies -970.031565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6118 3.2681 0.9383 4.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9735 -88.6359 -94.7130 -3.1484 3.6543 -0.0544

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