GENERAL INFO

Title: 000074093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -910.440401205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5779 -1.5700 -2.8354 4.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9636 -68.1036 -75.8633 7.9695 -12.5427 -0.2240

JOB |

Energies

Energy Value Units
SCF Done: -910.440410903 Eh
Zero-point correction 0.124590 Eh
Thermal correction to Energy 0.135998 Eh
Thermal correction to Enthalpy 0.136942 Eh
Thermal correction to Gibbs Free Energy 0.086590 Eh
Sum of electronic and zero-point Energies -910.315821 Eh
Sum of electronic and thermal Energies -910.304413 Eh
Sum of electronic and thermal Enthalpies -910.303469 Eh
Sum of electronic and thermal Free Energies -910.353821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4894 1.5242 2.9674 4.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0985 -68.2759 -76.9246 -8.3979 11.5092 0.1100

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