GENERAL INFO

Title: 000099529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1232.75369001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2510 -0.1565 4.1631 5.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2309 -104.4036 -108.2464 -1.5107 13.0122 -4.1422

JOB |

Energies

Energy Value Units
SCF Done: -1232.75371849 Eh
Zero-point correction 0.213048 Eh
Thermal correction to Energy 0.229572 Eh
Thermal correction to Enthalpy 0.230516 Eh
Thermal correction to Gibbs Free Energy 0.168621 Eh
Sum of electronic and zero-point Energies -1232.540671 Eh
Sum of electronic and thermal Energies -1232.524147 Eh
Sum of electronic and thermal Enthalpies -1232.523202 Eh
Sum of electronic and thermal Free Energies -1232.585097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1471 0.7036 4.2108 5.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0041 -106.3603 -107.3325 3.3397 -11.7806 6.4661

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