GENERAL INFO

Title: 000294535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2S
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: -895.093504474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5456 1.5777 -0.0001 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4830 -75.8022 -88.8228 -1.2768 -0.0010 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -895.093524709 Eh
Zero-point correction 0.198670 Eh
Thermal correction to Energy 0.211771 Eh
Thermal correction to Enthalpy 0.212715 Eh
Thermal correction to Gibbs Free Energy 0.158775 Eh
Sum of electronic and zero-point Energies -894.894855 Eh
Sum of electronic and thermal Energies -894.881754 Eh
Sum of electronic and thermal Enthalpies -894.880810 Eh
Sum of electronic and thermal Free Energies -894.934750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5099 -1.5895 -0.0001 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1870 -75.8604 -88.8228 -1.8860 0.0011 0.0001

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