GENERAL INFO

Title: 000066622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39281
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: -949.717143536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4027 -2.1255 -0.9421 4.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8701 -70.7395 -83.6379 -1.3910 -7.5211 -2.6974

JOB |

Energies

Energy Value Units
SCF Done: -949.717133951 Eh
Zero-point correction 0.152568 Eh
Thermal correction to Energy 0.165467 Eh
Thermal correction to Enthalpy 0.166412 Eh
Thermal correction to Gibbs Free Energy 0.113288 Eh
Sum of electronic and zero-point Energies -949.564566 Eh
Sum of electronic and thermal Energies -949.551667 Eh
Sum of electronic and thermal Enthalpies -949.550722 Eh
Sum of electronic and thermal Free Energies -949.603846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4564 1.8140 1.2805 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5404 -70.2089 -84.6145 -0.0718 7.3665 -1.0426

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