GENERAL INFO

Title: 000031073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -1522.10766019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0811 4.0789 1.0362 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9818 -156.4679 -159.7814 -9.4532 11.4381 -3.7346

JOB |

Energies

Energy Value Units
SCF Done: -1522.10758825 Eh
Zero-point correction 0.360087 Eh
Thermal correction to Energy 0.384535 Eh
Thermal correction to Enthalpy 0.385479 Eh
Thermal correction to Gibbs Free Energy 0.304002 Eh
Sum of electronic and zero-point Energies -1521.747501 Eh
Sum of electronic and thermal Energies -1521.723054 Eh
Sum of electronic and thermal Enthalpies -1521.722109 Eh
Sum of electronic and thermal Free Energies -1521.803586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6407 3.9656 -0.6834 4.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5439 -158.2058 -160.3144 2.5039 10.5177 1.5768

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