GENERAL INFO

Title: 000072684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -1430.44011313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9908 3.5243 -1.2583 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1052 -119.4462 -126.5531 -3.2103 6.5150 5.6464

JOB |

Energies

Energy Value Units
SCF Done: -1430.44012701 Eh
Zero-point correction 0.257516 Eh
Thermal correction to Energy 0.274287 Eh
Thermal correction to Enthalpy 0.275231 Eh
Thermal correction to Gibbs Free Energy 0.208890 Eh
Sum of electronic and zero-point Energies -1430.182611 Eh
Sum of electronic and thermal Energies -1430.165840 Eh
Sum of electronic and thermal Enthalpies -1430.164896 Eh
Sum of electronic and thermal Free Energies -1430.231237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0347 -3.5058 1.2742 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1174 -115.9087 -125.7864 2.8430 -7.6769 4.7736

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