GENERAL INFO

Title: 000111576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 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: -1994.75083728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3754 1.5002 0.2946 5.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0676 -146.6145 -143.3482 -10.6637 1.8911 1.2564

JOB |

Energies

Energy Value Units
SCF Done: -1994.75083800 Eh
Zero-point correction 0.256380 Eh
Thermal correction to Energy 0.277041 Eh
Thermal correction to Enthalpy 0.277985 Eh
Thermal correction to Gibbs Free Energy 0.203622 Eh
Sum of electronic and zero-point Energies -1994.494458 Eh
Sum of electronic and thermal Energies -1994.473797 Eh
Sum of electronic and thermal Enthalpies -1994.472853 Eh
Sum of electronic and thermal Free Energies -1994.547216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4560 -1.2009 0.1437 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7679 -145.0283 -143.5383 -8.9443 -2.6377 -1.4284

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