GENERAL INFO

Title: 000107438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3 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: -1065.08872966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1456 2.5871 -3.5216 6.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1249 -114.1007 -103.4908 6.1630 7.4250 3.1236

JOB |

Energies

Energy Value Units
SCF Done: -1065.08867800 Eh
Zero-point correction 0.194450 Eh
Thermal correction to Energy 0.208834 Eh
Thermal correction to Enthalpy 0.209778 Eh
Thermal correction to Gibbs Free Energy 0.152588 Eh
Sum of electronic and zero-point Energies -1064.894228 Eh
Sum of electronic and thermal Energies -1064.879844 Eh
Sum of electronic and thermal Enthalpies -1064.878900 Eh
Sum of electronic and thermal Free Energies -1064.936090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6801 2.1611 -3.1155 6.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2780 -114.6152 -100.8117 3.1135 8.2689 1.7199

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