GENERAL INFO

Title: 000096686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 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: -1633.67630126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6671 4.5684 -1.9528 5.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6874 -147.3017 -128.1206 -10.2690 -2.2608 4.5438

JOB |

Energies

Energy Value Units
SCF Done: -1633.67625394 Eh
Zero-point correction 0.240723 Eh
Thermal correction to Energy 0.257860 Eh
Thermal correction to Enthalpy 0.258805 Eh
Thermal correction to Gibbs Free Energy 0.194483 Eh
Sum of electronic and zero-point Energies -1633.435531 Eh
Sum of electronic and thermal Energies -1633.418394 Eh
Sum of electronic and thermal Enthalpies -1633.417449 Eh
Sum of electronic and thermal Free Energies -1633.481771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5030 4.1511 -2.3756 5.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0472 -139.6784 -128.9705 -11.9566 -0.9016 5.2895

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