GENERAL INFO

Title: 000047919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1196.61206590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1799 7.3562 0.5562 9.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5221 -114.6408 -104.7880 10.8192 1.7368 0.3654

JOB |

Energies

Energy Value Units
SCF Done: -1196.61206311 Eh
Zero-point correction 0.232062 Eh
Thermal correction to Energy 0.251470 Eh
Thermal correction to Enthalpy 0.252414 Eh
Thermal correction to Gibbs Free Energy 0.178677 Eh
Sum of electronic and zero-point Energies -1196.380001 Eh
Sum of electronic and thermal Energies -1196.360594 Eh
Sum of electronic and thermal Enthalpies -1196.359649 Eh
Sum of electronic and thermal Free Energies -1196.433386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0696 -7.4545 -0.4517 9.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0537 -113.3251 -105.0391 9.4718 -0.2632 -2.0035

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