GENERAL INFO

Title: 000091223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -934.320093842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6111 2.0947 1.9799 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3221 -87.1287 -91.0183 -3.9947 -2.7182 -1.4430

JOB |

Energies

Energy Value Units
SCF Done: -934.320049533 Eh
Zero-point correction 0.227393 Eh
Thermal correction to Energy 0.241257 Eh
Thermal correction to Enthalpy 0.242202 Eh
Thermal correction to Gibbs Free Energy 0.185273 Eh
Sum of electronic and zero-point Energies -934.092657 Eh
Sum of electronic and thermal Energies -934.078792 Eh
Sum of electronic and thermal Enthalpies -934.077848 Eh
Sum of electronic and thermal Free Energies -934.134776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6720 1.6911 -2.2909 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8260 -86.8450 -90.8240 3.1489 -2.7870 0.4813

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