GENERAL INFO

Title: 000276450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO5S
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: -1525.77136566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6451 5.4143 -1.0408 7.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2991 -150.0021 -149.9545 7.4242 4.4374 10.5968

JOB |

Energies

Energy Value Units
SCF Done: -1525.77132558 Eh
Zero-point correction 0.355078 Eh
Thermal correction to Energy 0.380799 Eh
Thermal correction to Enthalpy 0.381743 Eh
Thermal correction to Gibbs Free Energy 0.295309 Eh
Sum of electronic and zero-point Energies -1525.416247 Eh
Sum of electronic and thermal Energies -1525.390526 Eh
Sum of electronic and thermal Enthalpies -1525.389582 Eh
Sum of electronic and thermal Free Energies -1525.476017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4346 4.4069 -1.2018 7.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1857 -150.5673 -150.8178 6.8939 5.8018 9.8292

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