GENERAL INFO

Title: 000007384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -949.714201731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7421 0.6180 1.3007 7.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7585 -74.4413 -84.5971 -2.1971 8.1062 -0.9028

JOB |

Energies

Energy Value Units
SCF Done: -949.714204493 Eh
Zero-point correction 0.152598 Eh
Thermal correction to Energy 0.165567 Eh
Thermal correction to Enthalpy 0.166511 Eh
Thermal correction to Gibbs Free Energy 0.113445 Eh
Sum of electronic and zero-point Energies -949.561607 Eh
Sum of electronic and thermal Energies -949.548637 Eh
Sum of electronic and thermal Enthalpies -949.547693 Eh
Sum of electronic and thermal Free Energies -949.600759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7160 -0.5920 1.4589 7.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2520 -74.3899 -85.0181 -2.8145 -7.6822 0.8352

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