GENERAL INFO

Title: 000221217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2S
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: -1164.15187981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5274 -1.2024 4.5273 8.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0207 -115.3438 -119.6479 -1.6118 11.9649 4.8907

JOB |

Energies

Energy Value Units
SCF Done: -1164.15177591 Eh
Zero-point correction 0.312374 Eh
Thermal correction to Energy 0.331918 Eh
Thermal correction to Enthalpy 0.332862 Eh
Thermal correction to Gibbs Free Energy 0.262778 Eh
Sum of electronic and zero-point Energies -1163.839402 Eh
Sum of electronic and thermal Energies -1163.819858 Eh
Sum of electronic and thermal Enthalpies -1163.818914 Eh
Sum of electronic and thermal Free Energies -1163.888998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1292 1.1390 -5.0668 8.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2601 -115.8548 -121.9940 4.5589 -8.7202 5.0001

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