GENERAL INFO

Title: 000200704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 S 1
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: -895.052902486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4178 1.5439 0.2778 2.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0142 -79.1003 -87.4910 11.6331 0.1202 -4.0611

JOB |

Energies

Energy Value Units
SCF Done: -895.052907662 Eh
Zero-point correction 0.197659 Eh
Thermal correction to Energy 0.211121 Eh
Thermal correction to Enthalpy 0.212065 Eh
Thermal correction to Gibbs Free Energy 0.154860 Eh
Sum of electronic and zero-point Energies -894.855249 Eh
Sum of electronic and thermal Energies -894.841787 Eh
Sum of electronic and thermal Enthalpies -894.840843 Eh
Sum of electronic and thermal Free Energies -894.898048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4320 1.2626 -0.8914 2.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0871 -77.0816 -89.4786 -10.2433 3.7586 -0.9040

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