GENERAL INFO

Title: 000208188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -780.911009457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4000 1.0519 -0.2257 1.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6348 -64.9701 -70.9895 8.0206 -2.3937 -1.1478

JOB |

Energies

Energy Value Units
SCF Done: -780.911007690 Eh
Zero-point correction 0.180615 Eh
Thermal correction to Energy 0.192594 Eh
Thermal correction to Enthalpy 0.193538 Eh
Thermal correction to Gibbs Free Energy 0.142191 Eh
Sum of electronic and zero-point Energies -780.730393 Eh
Sum of electronic and thermal Energies -780.718413 Eh
Sum of electronic and thermal Enthalpies -780.717469 Eh
Sum of electronic and thermal Free Energies -780.768817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3942 -1.0725 0.1102 1.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7147 -65.0508 -71.1266 -8.2488 1.6825 -0.5471

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