GENERAL INFO

Title: 000096827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1119.35637948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3346 6.2386 1.3197 7.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6456 -83.2409 -103.9990 11.4467 9.0338 -1.1482

JOB |

Energies

Energy Value Units
SCF Done: -1119.35635487 Eh
Zero-point correction 0.201348 Eh
Thermal correction to Energy 0.218179 Eh
Thermal correction to Enthalpy 0.219124 Eh
Thermal correction to Gibbs Free Energy 0.157665 Eh
Sum of electronic and zero-point Energies -1119.155007 Eh
Sum of electronic and thermal Energies -1119.138175 Eh
Sum of electronic and thermal Enthalpies -1119.137231 Eh
Sum of electronic and thermal Free Energies -1119.198690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6209 5.9170 1.7563 7.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8009 -80.4337 -105.6011 10.3719 9.3759 -1.3626

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