GENERAL INFO

Title: 000112815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 8 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: -1840.97464424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6852 1.8725 -5.2374 15.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0319 -128.9308 -140.1109 -9.9022 -14.2959 -1.7272

JOB |

Energies

Energy Value Units
SCF Done: -1840.97459129 Eh
Zero-point correction 0.253681 Eh
Thermal correction to Energy 0.277665 Eh
Thermal correction to Enthalpy 0.278609 Eh
Thermal correction to Gibbs Free Energy 0.199120 Eh
Sum of electronic and zero-point Energies -1840.720910 Eh
Sum of electronic and thermal Energies -1840.696926 Eh
Sum of electronic and thermal Enthalpies -1840.695982 Eh
Sum of electronic and thermal Free Energies -1840.775472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8075 2.8715 4.3702 15.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1925 -127.9403 -139.2170 8.9949 -13.4238 -0.1678

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