GENERAL INFO

Title: 000004683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 7 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: -1445.36964921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6952 -4.4366 4.4164 6.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3361 -126.7476 -127.7943 -13.5933 5.9073 -14.7206

JOB |

Energies

Energy Value Units
SCF Done: -1445.36976843 Eh
Zero-point correction 0.286721 Eh
Thermal correction to Energy 0.309110 Eh
Thermal correction to Enthalpy 0.310054 Eh
Thermal correction to Gibbs Free Energy 0.234479 Eh
Sum of electronic and zero-point Energies -1445.083047 Eh
Sum of electronic and thermal Energies -1445.060658 Eh
Sum of electronic and thermal Enthalpies -1445.059714 Eh
Sum of electronic and thermal Free Energies -1445.135289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 5.5732 -2.9314 6.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5357 -119.9811 -135.8725 12.7740 0.4788 -11.3282

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