GENERAL INFO

Title: 000018914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 S 3
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: -1689.83546282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3803 3.0076 -3.9096 5.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5616 -104.9783 -115.3636 -8.7747 13.2070 -0.4043

JOB |

Energies

Energy Value Units
SCF Done: -1689.83537632 Eh
Zero-point correction 0.179594 Eh
Thermal correction to Energy 0.194833 Eh
Thermal correction to Enthalpy 0.195777 Eh
Thermal correction to Gibbs Free Energy 0.134633 Eh
Sum of electronic and zero-point Energies -1689.655782 Eh
Sum of electronic and thermal Energies -1689.640543 Eh
Sum of electronic and thermal Enthalpies -1689.639599 Eh
Sum of electronic and thermal Free Energies -1689.700744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7289 3.9131 2.8180 5.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3933 -102.3975 -113.3012 9.9248 10.2536 -0.3806

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