GENERAL INFO

Title: 000068449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 4 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: -1139.02757745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9664 -1.1503 1.3147 6.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5962 -80.6926 -108.2069 -2.1809 6.6777 4.9066

JOB |

Energies

Energy Value Units
SCF Done: -1139.02756597 Eh
Zero-point correction 0.174213 Eh
Thermal correction to Energy 0.189897 Eh
Thermal correction to Enthalpy 0.190841 Eh
Thermal correction to Gibbs Free Energy 0.131372 Eh
Sum of electronic and zero-point Energies -1138.853353 Eh
Sum of electronic and thermal Energies -1138.837669 Eh
Sum of electronic and thermal Enthalpies -1138.836725 Eh
Sum of electronic and thermal Free Energies -1138.896194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9900 0.9301 1.3803 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8322 -80.3435 -108.6175 -1.0017 -6.7704 -4.1952

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