GENERAL INFO

Title: 000008316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5395
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: -1139.03189814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1242 0.6042 -1.1795 6.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5399 -84.5542 -108.5083 -3.8306 -7.6465 2.0694

JOB |

Energies

Energy Value Units
SCF Done: -1139.03189594 Eh
Zero-point correction 0.175374 Eh
Thermal correction to Energy 0.190590 Eh
Thermal correction to Enthalpy 0.191534 Eh
Thermal correction to Gibbs Free Energy 0.133695 Eh
Sum of electronic and zero-point Energies -1138.856522 Eh
Sum of electronic and thermal Energies -1138.841306 Eh
Sum of electronic and thermal Enthalpies -1138.840362 Eh
Sum of electronic and thermal Free Energies -1138.898201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1067 -0.5790 1.2787 6.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4530 -84.5971 -108.8670 3.5152 7.3231 1.6920

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