GENERAL INFO

Title: 000280600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176494
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: -970.208924681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0136 1.3735 -0.0515 1.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7950 -82.5365 -94.4795 11.2458 2.5319 0.9804

JOB |

Energies

Energy Value Units
SCF Done: -970.208916375 Eh
Zero-point correction 0.204976 Eh
Thermal correction to Energy 0.218158 Eh
Thermal correction to Enthalpy 0.219102 Eh
Thermal correction to Gibbs Free Energy 0.164532 Eh
Sum of electronic and zero-point Energies -970.003940 Eh
Sum of electronic and thermal Energies -969.990759 Eh
Sum of electronic and thermal Enthalpies -969.989815 Eh
Sum of electronic and thermal Free Energies -970.044384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1001 1.2911 0.1963 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4317 -84.4831 -94.4722 -10.7227 0.8738 0.6605

Report data Creative Commons License
This HTML file Creative Commons License