GENERAL INFO

Title: 000052210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34071
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: -895.091832793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4857 4.0632 -1.0218 4.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4439 -77.1540 -88.9677 9.6659 -6.3525 0.6035

JOB |

Energies

Energy Value Units
SCF Done: -895.091834803 Eh
Zero-point correction 0.196880 Eh
Thermal correction to Energy 0.209788 Eh
Thermal correction to Enthalpy 0.210733 Eh
Thermal correction to Gibbs Free Energy 0.156713 Eh
Sum of electronic and zero-point Energies -894.894955 Eh
Sum of electronic and thermal Energies -894.882046 Eh
Sum of electronic and thermal Enthalpies -894.881102 Eh
Sum of electronic and thermal Free Energies -894.935122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3920 4.0033 -1.3415 4.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4007 -78.3827 -87.9320 7.6695 -7.0204 -1.0332

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