GENERAL INFO

Title: 000062934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 4 O 4 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: -1582.11087123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6649 0.9022 -3.4352 3.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5283 -167.7367 -177.0920 12.1560 -3.1113 8.0704

JOB |

Energies

Energy Value Units
SCF Done: -1582.11084033 Eh
Zero-point correction 0.464580 Eh
Thermal correction to Energy 0.493072 Eh
Thermal correction to Enthalpy 0.494016 Eh
Thermal correction to Gibbs Free Energy 0.402008 Eh
Sum of electronic and zero-point Energies -1581.646260 Eh
Sum of electronic and thermal Energies -1581.617768 Eh
Sum of electronic and thermal Enthalpies -1581.616824 Eh
Sum of electronic and thermal Free Energies -1581.708832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6969 0.8554 3.4323 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2689 -161.9891 -181.6677 -8.8817 9.0612 -0.0646

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