GENERAL INFO

Title: 000121846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92243
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: -1390.52039720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7201 6.0190 -3.4093 11.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2120 -147.2056 -132.1780 -18.1726 -8.7186 -0.4608

JOB |

Energies

Energy Value Units
SCF Done: -1390.52041878 Eh
Zero-point correction 0.327128 Eh
Thermal correction to Energy 0.351297 Eh
Thermal correction to Enthalpy 0.352242 Eh
Thermal correction to Gibbs Free Energy 0.273862 Eh
Sum of electronic and zero-point Energies -1390.193291 Eh
Sum of electronic and thermal Energies -1390.169121 Eh
Sum of electronic and thermal Enthalpies -1390.168177 Eh
Sum of electronic and thermal Free Energies -1390.246557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3399 8.2764 3.8973 11.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1470 -157.6514 -131.2721 17.8612 -6.4298 1.9285

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