GENERAL INFO

Title: 000001989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1390.57685090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7108 4.0810 0.4783 6.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9695 -157.8868 -135.4272 -1.0789 17.5736 7.3099

JOB |

Energies

Energy Value Units
SCF Done: -1390.57657430 Eh
Zero-point correction 0.331593 Eh
Thermal correction to Energy 0.353473 Eh
Thermal correction to Enthalpy 0.354417 Eh
Thermal correction to Gibbs Free Energy 0.279074 Eh
Sum of electronic and zero-point Energies -1390.244981 Eh
Sum of electronic and thermal Energies -1390.223102 Eh
Sum of electronic and thermal Enthalpies -1390.222158 Eh
Sum of electronic and thermal Free Energies -1390.297501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7523 -4.0580 0.1612 6.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1490 -153.6638 -140.3538 -2.8730 -16.5109 11.3737

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