GENERAL INFO

Title: 000218907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2S
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: -1278.46320565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3708 -1.6543 1.9162 2.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5076 -114.5542 -139.7140 -9.4438 -16.6476 5.3188

JOB |

Energies

Energy Value Units
SCF Done: -1278.46317410 Eh
Zero-point correction 0.333570 Eh
Thermal correction to Energy 0.353673 Eh
Thermal correction to Enthalpy 0.354617 Eh
Thermal correction to Gibbs Free Energy 0.281889 Eh
Sum of electronic and zero-point Energies -1278.129604 Eh
Sum of electronic and thermal Energies -1278.109501 Eh
Sum of electronic and thermal Enthalpies -1278.108557 Eh
Sum of electronic and thermal Free Energies -1278.181285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4141 1.6250 -1.9100 2.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7801 -114.2414 -138.3554 10.4561 15.5872 4.5908

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