GENERAL INFO

Title: 000162203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 1 S 1
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: -973.747083674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 -1.1171 -0.3080 1.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9319 -88.2096 -94.9712 1.1899 1.6420 -0.6382

JOB |

Energies

Energy Value Units
SCF Done: -973.747097841 Eh
Zero-point correction 0.267837 Eh
Thermal correction to Energy 0.285108 Eh
Thermal correction to Enthalpy 0.286052 Eh
Thermal correction to Gibbs Free Energy 0.218858 Eh
Sum of electronic and zero-point Energies -973.479261 Eh
Sum of electronic and thermal Energies -973.461990 Eh
Sum of electronic and thermal Enthalpies -973.461046 Eh
Sum of electronic and thermal Free Energies -973.528240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 1.1021 0.3129 1.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1359 -88.0484 -94.9410 0.0607 -2.0491 -0.7561

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