GENERAL INFO

Title: 000006752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3389
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: -1139.03588739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4279 0.1428 1.1066 8.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9638 -83.5949 -108.4995 2.7772 -7.3764 -3.3822

JOB |

Energies

Energy Value Units
SCF Done: -1139.03589154 Eh
Zero-point correction 0.175759 Eh
Thermal correction to Energy 0.190641 Eh
Thermal correction to Enthalpy 0.191585 Eh
Thermal correction to Gibbs Free Energy 0.134369 Eh
Sum of electronic and zero-point Energies -1138.860133 Eh
Sum of electronic and thermal Energies -1138.845251 Eh
Sum of electronic and thermal Enthalpies -1138.844307 Eh
Sum of electronic and thermal Free Energies -1138.901523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4015 -0.0077 1.2993 8.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8214 -83.5585 -109.0516 2.7223 -6.9960 -2.7542

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