GENERAL INFO

Title: 000159471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 10 S 2
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: -2185.23249156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8282 1.4498 -3.9944 12.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5767 -163.9408 -180.3410 -3.6235 -12.8749 -3.1586

JOB |

Energies

Energy Value Units
SCF Done: -2185.23263742 Eh
Zero-point correction 0.357085 Eh
Thermal correction to Energy 0.387436 Eh
Thermal correction to Enthalpy 0.388380 Eh
Thermal correction to Gibbs Free Energy 0.295223 Eh
Sum of electronic and zero-point Energies -2184.875553 Eh
Sum of electronic and thermal Energies -2184.845202 Eh
Sum of electronic and thermal Enthalpies -2184.844257 Eh
Sum of electronic and thermal Free Energies -2184.937414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2688 0.8191 -2.6049 12.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0548 -167.4461 -175.9721 -12.4396 3.5293 4.6566

Report data Creative Commons License
This HTML file Creative Commons License