GENERAL INFO

Title: 000290226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2OS
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: -852.487267811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8906 -0.0590 0.0000 0.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2059 -83.5343 -72.7152 -3.6337 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -852.487245759 Eh
Zero-point correction 0.120361 Eh
Thermal correction to Energy 0.129597 Eh
Thermal correction to Enthalpy 0.130541 Eh
Thermal correction to Gibbs Free Energy 0.085686 Eh
Sum of electronic and zero-point Energies -852.366885 Eh
Sum of electronic and thermal Energies -852.357649 Eh
Sum of electronic and thermal Enthalpies -852.356705 Eh
Sum of electronic and thermal Free Energies -852.401560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 -0.4130 0.0000 0.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4974 -81.0453 -72.7150 9.4734 0.0003 0.0002

Report data Creative Commons License
This HTML file Creative Commons License