GENERAL INFO

Title: 000066522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 5 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: -1366.42765946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5679 1.1893 1.1801 3.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0539 -132.9969 -131.6251 -3.3758 10.7758 1.1098

JOB |

Energies

Energy Value Units
SCF Done: -1366.42765568 Eh
Zero-point correction 0.203722 Eh
Thermal correction to Energy 0.221468 Eh
Thermal correction to Enthalpy 0.222412 Eh
Thermal correction to Gibbs Free Energy 0.158077 Eh
Sum of electronic and zero-point Energies -1366.223934 Eh
Sum of electronic and thermal Energies -1366.206187 Eh
Sum of electronic and thermal Enthalpies -1366.205243 Eh
Sum of electronic and thermal Free Energies -1366.269579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5511 -1.1454 1.2706 3.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0286 -133.1348 -131.9801 -3.9564 -10.0486 -1.0919

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