GENERAL INFO

Title: 000291787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181600
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: -970.202863834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 1.6052 -0.0271 1.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9769 -85.2071 -94.4571 13.5712 0.3415 0.1683

JOB |

Energies

Energy Value Units
SCF Done: -970.202882087 Eh
Zero-point correction 0.204381 Eh
Thermal correction to Energy 0.217009 Eh
Thermal correction to Enthalpy 0.217953 Eh
Thermal correction to Gibbs Free Energy 0.164384 Eh
Sum of electronic and zero-point Energies -969.998501 Eh
Sum of electronic and thermal Energies -969.985873 Eh
Sum of electronic and thermal Enthalpies -969.984929 Eh
Sum of electronic and thermal Free Energies -970.038498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0528 -1.6073 0.0128 1.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6956 -84.7747 -94.4611 14.5212 -0.0085 0.0052

Report data Creative Commons License
This HTML file Creative Commons License