GENERAL INFO

Title: 000265105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NS
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: -763.672458550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9493 -0.3970 -0.0007 1.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3406 -65.9531 -70.8710 1.3821 0.0014 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -763.672459762 Eh
Zero-point correction 0.170840 Eh
Thermal correction to Energy 0.181475 Eh
Thermal correction to Enthalpy 0.182419 Eh
Thermal correction to Gibbs Free Energy 0.132711 Eh
Sum of electronic and zero-point Energies -763.501619 Eh
Sum of electronic and thermal Energies -763.490985 Eh
Sum of electronic and thermal Enthalpies -763.490041 Eh
Sum of electronic and thermal Free Energies -763.539749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9511 0.3925 0.0006 1.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8488 -65.8545 -70.8710 -1.2332 0.0015 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License