GENERAL INFO

Title: 000236240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2OS
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: -854.881231493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0302 -0.1969 1.9875 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3694 -69.7221 -70.2682 6.8028 8.6122 -3.5595

JOB |

Energies

Energy Value Units
SCF Done: -854.881191416 Eh
Zero-point correction 0.162359 Eh
Thermal correction to Energy 0.174669 Eh
Thermal correction to Enthalpy 0.175613 Eh
Thermal correction to Gibbs Free Energy 0.122145 Eh
Sum of electronic and zero-point Energies -854.718832 Eh
Sum of electronic and thermal Energies -854.706523 Eh
Sum of electronic and thermal Enthalpies -854.705578 Eh
Sum of electronic and thermal Free Energies -854.759046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2047 0.4820 1.6334 3.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6924 -72.3964 -66.8168 8.9741 3.7828 -2.1286

Report data Creative Commons License
This HTML file Creative Commons License