GENERAL INFO

Title: 000296125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4S
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: -1291.25866933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2041 2.6443 1.9414 5.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2876 -141.8074 -120.8191 4.4016 -7.5416 5.4910

JOB |

Energies

Energy Value Units
SCF Done: -1291.25869755 Eh
Zero-point correction 0.198262 Eh
Thermal correction to Energy 0.215303 Eh
Thermal correction to Enthalpy 0.216247 Eh
Thermal correction to Gibbs Free Energy 0.153242 Eh
Sum of electronic and zero-point Energies -1291.060435 Eh
Sum of electronic and thermal Energies -1291.043395 Eh
Sum of electronic and thermal Enthalpies -1291.042451 Eh
Sum of electronic and thermal Free Energies -1291.105456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9599 -2.9386 2.0297 5.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4742 -141.7556 -121.2083 6.8411 7.2192 -4.7061

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