GENERAL INFO

Title: 000031153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1178.27075934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5306 0.1888 -1.2453 9.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9599 -100.3344 -114.0078 -4.5320 10.0166 2.4802

JOB |

Energies

Energy Value Units
SCF Done: -1178.27073749 Eh
Zero-point correction 0.201551 Eh
Thermal correction to Energy 0.218761 Eh
Thermal correction to Enthalpy 0.219706 Eh
Thermal correction to Gibbs Free Energy 0.156458 Eh
Sum of electronic and zero-point Energies -1178.069186 Eh
Sum of electronic and thermal Energies -1178.051976 Eh
Sum of electronic and thermal Enthalpies -1178.051032 Eh
Sum of electronic and thermal Free Energies -1178.114279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5126 -0.1641 1.3779 9.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6769 -100.0143 -114.3291 3.7901 9.5989 -1.9898

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