GENERAL INFO

Title: 000008353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -1217.52730586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4996 2.9429 -1.2449 6.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7940 -91.1299 -119.8823 -7.3809 10.4361 2.7267

JOB |

Energies

Energy Value Units
SCF Done: -1217.52729756 Eh
Zero-point correction 0.230148 Eh
Thermal correction to Energy 0.248595 Eh
Thermal correction to Enthalpy 0.249539 Eh
Thermal correction to Gibbs Free Energy 0.183303 Eh
Sum of electronic and zero-point Energies -1217.297149 Eh
Sum of electronic and thermal Energies -1217.278703 Eh
Sum of electronic and thermal Enthalpies -1217.277759 Eh
Sum of electronic and thermal Free Energies -1217.343995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5021 2.8521 1.4316 6.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8564 -90.2112 -120.5542 5.5307 9.8770 -2.9000

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