GENERAL INFO

Title: 000013729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 5 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: -1270.78837074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9420 0.5325 -0.5859 1.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5281 -123.5333 -105.3037 11.3459 5.1342 4.7030

JOB |

Energies

Energy Value Units
SCF Done: -1270.78833524 Eh
Zero-point correction 0.217963 Eh
Thermal correction to Energy 0.236849 Eh
Thermal correction to Enthalpy 0.237793 Eh
Thermal correction to Gibbs Free Energy 0.168650 Eh
Sum of electronic and zero-point Energies -1270.570372 Eh
Sum of electronic and thermal Energies -1270.551486 Eh
Sum of electronic and thermal Enthalpies -1270.550542 Eh
Sum of electronic and thermal Free Energies -1270.619686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9122 -0.5955 0.5719 1.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6151 -122.9282 -105.1133 -12.2120 -5.3262 4.4335

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