GENERAL INFO

Title: 000034757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -855.848773976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0796 0.5332 0.0000 1.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2388 -75.9628 -82.9350 0.0316 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -855.848746327 Eh
Zero-point correction 0.171081 Eh
Thermal correction to Energy 0.182663 Eh
Thermal correction to Enthalpy 0.183607 Eh
Thermal correction to Gibbs Free Energy 0.134303 Eh
Sum of electronic and zero-point Energies -855.677666 Eh
Sum of electronic and thermal Energies -855.666083 Eh
Sum of electronic and thermal Enthalpies -855.665139 Eh
Sum of electronic and thermal Free Energies -855.714444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 -0.4654 0.0000 1.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7035 -76.0005 -82.9352 1.7879 -0.0006 -0.0001

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