GENERAL INFO

Title: 000128585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 S 2
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: -1293.03807216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3828 3.1237 2.8796 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2040 -99.0418 -98.1167 -7.5026 4.0013 2.5073

JOB |

Energies

Energy Value Units
SCF Done: -1293.03806246 Eh
Zero-point correction 0.198220 Eh
Thermal correction to Energy 0.213610 Eh
Thermal correction to Enthalpy 0.214555 Eh
Thermal correction to Gibbs Free Energy 0.153904 Eh
Sum of electronic and zero-point Energies -1292.839843 Eh
Sum of electronic and thermal Energies -1292.824452 Eh
Sum of electronic and thermal Enthalpies -1292.823508 Eh
Sum of electronic and thermal Free Energies -1292.884159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8515 -2.9742 2.7730 4.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5745 -103.6037 -98.4038 5.4671 0.0577 -4.2884

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