GENERAL INFO

Title: 000287551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NS3
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: -1676.18810472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0070 -1.6983 -1.3119 4.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7451 -110.1723 -112.7617 -7.2769 -6.3635 4.7143

JOB |

Energies

Energy Value Units
SCF Done: -1676.18810926 Eh
Zero-point correction 0.236186 Eh
Thermal correction to Energy 0.252561 Eh
Thermal correction to Enthalpy 0.253505 Eh
Thermal correction to Gibbs Free Energy 0.190907 Eh
Sum of electronic and zero-point Energies -1675.951923 Eh
Sum of electronic and thermal Energies -1675.935548 Eh
Sum of electronic and thermal Enthalpies -1675.934604 Eh
Sum of electronic and thermal Free Energies -1675.997202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0453 -0.4376 2.0257 4.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1153 -115.7704 -106.6101 1.4557 -8.3239 -2.4122

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