GENERAL INFO

Title: 000129484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 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: -1022.87783694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4420 -2.5537 -0.7996 2.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6192 -76.2744 -83.3521 1.3691 -1.8240 -0.4995

JOB |

Energies

Energy Value Units
SCF Done: -1022.87783147 Eh
Zero-point correction 0.126791 Eh
Thermal correction to Energy 0.139903 Eh
Thermal correction to Enthalpy 0.140847 Eh
Thermal correction to Gibbs Free Energy 0.084794 Eh
Sum of electronic and zero-point Energies -1022.751041 Eh
Sum of electronic and thermal Energies -1022.737928 Eh
Sum of electronic and thermal Enthalpies -1022.736984 Eh
Sum of electronic and thermal Free Energies -1022.793037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3348 2.3306 -1.3467 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2745 -75.2962 -83.3704 1.9489 2.6120 -0.8048

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