GENERAL INFO

Title: 000124000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1236.06422271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1010 5.1568 1.4788 7.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9582 -110.1624 -113.8105 13.7419 -8.5844 -3.7145

JOB |

Energies

Energy Value Units
SCF Done: -1236.06424037 Eh
Zero-point correction 0.263824 Eh
Thermal correction to Energy 0.283853 Eh
Thermal correction to Enthalpy 0.284797 Eh
Thermal correction to Gibbs Free Energy 0.213583 Eh
Sum of electronic and zero-point Energies -1235.800417 Eh
Sum of electronic and thermal Energies -1235.780388 Eh
Sum of electronic and thermal Enthalpies -1235.779444 Eh
Sum of electronic and thermal Free Energies -1235.850657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4399 -4.8680 -1.2253 7.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2186 -111.2432 -113.3613 -13.3197 9.6354 -3.5169

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