GENERAL INFO

Title: 000008604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 5 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: -1541.97302340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5051 -1.7016 4.6102 7.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1042 -158.0294 -156.2579 -2.9314 4.8259 4.3124

JOB |

Energies

Energy Value Units
SCF Done: -1541.97294060 Eh
Zero-point correction 0.347568 Eh
Thermal correction to Energy 0.371634 Eh
Thermal correction to Enthalpy 0.372578 Eh
Thermal correction to Gibbs Free Energy 0.291884 Eh
Sum of electronic and zero-point Energies -1541.625373 Eh
Sum of electronic and thermal Energies -1541.601307 Eh
Sum of electronic and thermal Enthalpies -1541.600363 Eh
Sum of electronic and thermal Free Energies -1541.681057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7346 2.1009 4.1445 7.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3710 -153.3130 -163.4856 0.9211 1.7357 0.2881

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