GENERAL INFO

Title: 000151442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99413
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: -1522.18994522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7445 -0.5431 6.1313 6.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3836 -175.7216 -156.5931 42.8904 -8.8974 0.5046

JOB |

Energies

Energy Value Units
SCF Done: -1522.18988798 Eh
Zero-point correction 0.364783 Eh
Thermal correction to Energy 0.389107 Eh
Thermal correction to Enthalpy 0.390052 Eh
Thermal correction to Gibbs Free Energy 0.305340 Eh
Sum of electronic and zero-point Energies -1521.825105 Eh
Sum of electronic and thermal Energies -1521.800781 Eh
Sum of electronic and thermal Enthalpies -1521.799836 Eh
Sum of electronic and thermal Free Energies -1521.884548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7129 0.8651 6.1081 6.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3420 -174.5381 -157.8749 39.8453 -16.1420 4.9642

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