GENERAL INFO

Title: 000116052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 3 S 4
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: -2583.24495129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4406 -1.5565 -3.6019 3.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2082 -157.2550 -176.4951 -4.9051 -7.2875 9.4441

JOB |

Energies

Energy Value Units
SCF Done: -2583.24478764 Eh
Zero-point correction 0.302242 Eh
Thermal correction to Energy 0.327238 Eh
Thermal correction to Enthalpy 0.328183 Eh
Thermal correction to Gibbs Free Energy 0.242352 Eh
Sum of electronic and zero-point Energies -2582.942546 Eh
Sum of electronic and thermal Energies -2582.917549 Eh
Sum of electronic and thermal Enthalpies -2582.916605 Eh
Sum of electronic and thermal Free Energies -2583.002436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7325 -1.6755 3.5003 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0496 -158.8086 -176.5990 7.6767 -7.8333 -6.8452

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