GENERAL INFO

Title: 000215503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2S2
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: -1728.18869693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8354 -5.5115 0.4530 7.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4078 -137.4333 -147.4778 22.0188 7.9565 -4.5794

JOB |

Energies

Energy Value Units
SCF Done: -1728.18858665 Eh
Zero-point correction 0.282192 Eh
Thermal correction to Energy 0.303845 Eh
Thermal correction to Enthalpy 0.304789 Eh
Thermal correction to Gibbs Free Energy 0.226905 Eh
Sum of electronic and zero-point Energies -1727.906394 Eh
Sum of electronic and thermal Energies -1727.884742 Eh
Sum of electronic and thermal Enthalpies -1727.883798 Eh
Sum of electronic and thermal Free Energies -1727.961682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6978 4.4675 1.2399 7.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5621 -131.9203 -146.1444 17.3319 -5.5185 4.3538

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