GENERAL INFO

Title: 000067224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 7 S 2
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: -1762.28182935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4145 8.9203 -2.5004 9.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9460 -111.8563 -138.7636 12.3590 8.3991 11.8532

JOB |

Energies

Energy Value Units
SCF Done: -1762.28188377 Eh
Zero-point correction 0.185273 Eh
Thermal correction to Energy 0.205809 Eh
Thermal correction to Enthalpy 0.206754 Eh
Thermal correction to Gibbs Free Energy 0.135821 Eh
Sum of electronic and zero-point Energies -1762.096611 Eh
Sum of electronic and thermal Energies -1762.076074 Eh
Sum of electronic and thermal Enthalpies -1762.075130 Eh
Sum of electronic and thermal Free Energies -1762.146063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7538 8.9333 2.7290 9.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3507 -105.9934 -139.7577 -11.4852 7.1561 -11.4434

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