GENERAL INFO

Title: 000069033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42833
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: -910.419014449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9442 -1.4122 4.5420 5.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6911 -74.9135 -67.6108 -2.6362 12.2117 -1.3186

JOB |

Energies

Energy Value Units
SCF Done: -910.419014919 Eh
Zero-point correction 0.120277 Eh
Thermal correction to Energy 0.131978 Eh
Thermal correction to Enthalpy 0.132923 Eh
Thermal correction to Gibbs Free Energy 0.081236 Eh
Sum of electronic and zero-point Energies -910.298737 Eh
Sum of electronic and thermal Energies -910.287037 Eh
Sum of electronic and thermal Enthalpies -910.286092 Eh
Sum of electronic and thermal Free Energies -910.337779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9747 -4.1006 -2.9394 5.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8453 -73.1279 -74.0839 5.5085 7.0651 1.1363

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